While radiation therapy has been shown to increase local control and overall survival for breast ... more While radiation therapy has been shown to increase local control and overall survival for breast cancer, cardiac toxicity remains a concern. Morbidity and mortality have been shown to increase proportionally to the mean heart dose. Deep inspiration breath hold (DIBH) can reduce heart dose compared to free-breathing (FB) delivery by increasing the distance from the heart to the chest wall, especially in left sided breast cancer. DIBH requires monitoring of patients’ respiratory motion. The purpose of this dosimetric study was to verify that DIBH planning technique can serve as an optimized technique concerning PTV coverage and better sparing of concerned OAR's. Retrospective analysis of 103 left-sided breast cancer patients who was treated using FB and DIBH with body surface tracking system. All of them were immobilized in the supine position. Treatment plans were created on FB and DIBH images to compare doses to the heart. Paired T-test was used to compare means and mean differences in heart. A comparison of DIBH and FB plans showed a decrease in mean and heart doses in all patients. Individual patients’ mean heart doses decreased by an average of 0.97 Gy, and the average mean heart dose for DIBH plans was significantly lower than for FB plans (0.74 vs 1.71 Gy; P < 0.001) and decrease of the V4 from 20.79 cc in the plan FB to 3.99 cc in the DIBH plan, it reduced by 16.8 (cc) (i.e. 20.79 (cc) vs 3.99 (cc); p < 0.001) respectively. DIBH with body surface tracking system can significantly benefit patients with left sided breast disease by limiting the V4 heart volume and the mean heart dose. DIBH appears to be a viable option to reduce heart dose for left sided breast cancer patients and thus potentially reduce long-term complications without prolonging treatment delivery.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
Due to the absence of the electronic structure of the YP molecule and its ions in literature, thi... more Due to the absence of the electronic structure of the YP molecule and its ions in literature, this work is conducted via an ab initio Complete Active Space Self Consistent Field and the Multi-Reference Configuration Interaction with Davidson correction calculation (CASSCF/MRCI + Q) to investigate the low-lying electronic states of these molecules. Adiabatic potential energy curves (PECs) along with static dipole moment (DM) curves for 27, 24, and 21 low-lying electronic states in the representation of 2s+1Λ(+/-) for YP, YP+, and YP- molecules have been investigated, respectively. For the low-lying electronic states of the YP molecule and their anion and cation, the spectroscopic constants Re, Te, ωe, ωexe, Be, De are provided. The rovibrational constants Ev, Bv, Dv, and the abscissa of turning points Rmin and Rmax (up to vibrational level v = 37) are calculated using the canonical functions approach and referring to the calculated data from the PECs. Perturbation theory method is also used to compare our data's validity, as no results are presented in the literature for these molecules.
Abstract Based on the complete active space self consistent field (CASSCF) method with multi-refe... more Abstract Based on the complete active space self consistent field (CASSCF) method with multi-reference configuration interaction MRCI calculations including single and double excitations with Davidson correction (+Q), twenty three low lying electronic states in the 2s+1Λ(±) representation of the zinc monochloride ZnCl molecule are investigated considering 7 and 9 valence electrons. The internuclear distance Re, the harmonic frequency ωe, the permanent dipole moment μ, the rotational constant Be and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A 21 and induced emission B 21 ω coefficients, the spontaneous radiative lifetime τ spon , the emission wavelength λ 21 , the oscillator strength f 21 and the line strength S 21 . The fraction of the ground state ionic character f and equilibrium dissociation energy DE,e are also computed. Using the canonical function approach, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv and the abscissas of the turning points Rmin and Rmax of the zinc monohalide molecules ZnX (X: F, Cl, Br, I) are calculated. The comparison between the values of the present work and those available in the literature for several electronic states shows good accordance.
Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in th... more Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation 2s+1Λ(±) of the zinc monofluoride molecule are investigated using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction (MRCI) method including single and double excitations with the Davidson correction (+Q). The internuclear distance Re, the harmonic frequency ωe, the static and transition dipole moment μ, the rotational constant Be, and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A21 and induced emission [Formula: see text] coefficients, as well as the spontaneous radiative lifetime τspon, emission wavelength λ21, and oscillator strength f21. The ground state ionicity qionicity and equilibrium dissociation energy DE,e are also computed. The comparison betwee...
The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the rep... more The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation
Motivation. The problem of the radial matrix elements in the infrared transition vJv'J' o... more Motivation. The problem of the radial matrix elements in the infrared transition vJv'J' of a diatomic molecule is considered. By using a new expansion in the perturbation theory of the eigenvalue and the eigenfunction of the two considered states in terms of the running number m we derived analytical expressions for the Herman-Wallis coefficients of the rotational factor in the rovibrational matrix elements. The numerical application to the ground states of the molecule HCl shows that the present formulation provides a simple and accurate method for the calculation of the Herman-Wallis coefficients, even for the high order coefficients, without any restriction on the potential function, the operator f(r) and the vibrational levels v and v'. Method. The most important methods used in this investigation are the Rayleigh-Schrödinger perturbation theory and the canonical functions approach. Results. The main results reported in the paper are the determination of the Herman-W...
For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations hav... more For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2S+1Λ(+/−). The spectroscopic constants Te, Re, ωe, Be, αe, the dipole moment μe, and the dissociation energies De have been computed for the bound states. Additionally, the percentage ionic character fionic around the equilibrium position of the ground state and the (2)1Σ+ state has been estimated. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, Dv, and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated.
The adiabatic potential energy curves and the static dipole moment curves of the low-lying single... more The adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/−) of the five alkali chloride molecules (LiCl, NaCl, KCl, RbCl and CsCl) have been investigated via ab initio calculations using the state averaged complete active space self consistent field followed by the Multi-reference single and double configuration interaction method with Davidson correction CASSCF/(MRCI + Q). For the molecules under consideration, the spectroscopic constants T e, R e, ω e and B e, the dipole moment μ e, and the dissociation energy D e have been calculated for the bound states along with the percentage ionic character f ionic around the equilibrium position of the ground state. Moreover, the transition dipole moment curves of the X1∑+–(2)1∑+ and X1∑+–(1)1Π transitions have been investigated for the five alkali chloride molecules. A rovibrational calculation was carried out using the canonical functions approach in order to determine the rovibrational constants E v, B v and D v and the abscissas of the turning points R min and R max for the investigated bound states.
Abstract CASSCF/MRCI calculations have been performed for the ground and the low-lying singlet an... more Abstract CASSCF/MRCI calculations have been performed for the ground and the low-lying singlet and triplet excited electronic states, in the representation 2s+1Λ(+/−) of the diatomic molecules AsBr and AsI. Twenty and seventeen excited electronic states have been investigated respectively for AsBr AsI molecules. The potential energy curves, the electronic energy with respect to the ground state Te, the harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, and the static and transition dipole moment have been investigated for the considered electronic states. The comparison between these constants of the four As-halides has been done along with the energy levels Te for the different electronic states. By using the canonical functions approach, the eigenvalue Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been calculated for the considered electronic states up to the vibrational level v = 100. The comparison between the values of the present work with the experimental data available in the literature shows a very good agreement. This study represents the first theoretical investigation of the electronic structure of both AsBr and AsI molecules.
Journal of Quantitative Spectroscopy & Radiative Transfer, 2018
Ab initio quantum chemistry calculations for the low-lying electronic states of YbCl molecule, in... more Ab initio quantum chemistry calculations for the low-lying electronic states of YbCl molecule, including the spin-orbit effects, have been performed via the CASSCF/MRCI (single and double excitations with Davidson correction) method. Adiabatic potential energy curves have been investigated for the low-lying electronic states in the 2s+1Λ(+/−) and Ω representations. Static dipole moment curves of the most investigated states are also computed. The spectroscopic constants and the percentage ionic character fionic of the lowest doublet and quartet bound states are calculated. The transition dipole moments, the spontaneous radiative lifetime and some emission coefficients are determined for the lowest electronic transitions. By using the canonical functions approach, the ro-vibrational parameters are also determined for different bound states. New theoretical data is studied in this work. The Franck–Condon factors (FCFs) for transitions involving the low vibrational levels of the (2)1/2...
The alkaline-earth metal hydrides and their corresponding ions are heteronuclear molecules that a... more The alkaline-earth metal hydrides and their corresponding ions are heteronuclear molecules that are essential in many fields especially in astrophysics and spectroscopy such as sunspots, stars, nebulae, the interstellar medium and chemical engineering. They are important systems in spectroscopy due to their visible bands which emerge in the absorption spectrum of sun. Due to the importance of hydride species and the lack of theoretical studies on some astronomical diatomic molecules is a main reason to investigate their electronic structure. The adiabatic potential energy curves and the static dipole moment curves of the low-lying electronic states of strontium hydride cation SrH+ and barium hydride cation BaH+ have been investigated using ab initio CASSCF/(MRCI + Q) calculations. The spectroscopic parameters Te, Re, ωe, Be, the dipole moment µe, and the dissociation energy De were calculated for the bound states. Using the canonical function approach, the rovibrational constants Ev...
While radiation therapy has been shown to increase local control and overall survival for breast ... more While radiation therapy has been shown to increase local control and overall survival for breast cancer, cardiac toxicity remains a concern. Morbidity and mortality have been shown to increase proportionally to the mean heart dose. Deep inspiration breath hold (DIBH) can reduce heart dose compared to free-breathing (FB) delivery by increasing the distance from the heart to the chest wall, especially in left sided breast cancer. DIBH requires monitoring of patients’ respiratory motion. The purpose of this dosimetric study was to verify that DIBH planning technique can serve as an optimized technique concerning PTV coverage and better sparing of concerned OAR's. Retrospective analysis of 103 left-sided breast cancer patients who was treated using FB and DIBH with body surface tracking system. All of them were immobilized in the supine position. Treatment plans were created on FB and DIBH images to compare doses to the heart. Paired T-test was used to compare means and mean differences in heart. A comparison of DIBH and FB plans showed a decrease in mean and heart doses in all patients. Individual patients’ mean heart doses decreased by an average of 0.97 Gy, and the average mean heart dose for DIBH plans was significantly lower than for FB plans (0.74 vs 1.71 Gy; P < 0.001) and decrease of the V4 from 20.79 cc in the plan FB to 3.99 cc in the DIBH plan, it reduced by 16.8 (cc) (i.e. 20.79 (cc) vs 3.99 (cc); p < 0.001) respectively. DIBH with body surface tracking system can significantly benefit patients with left sided breast disease by limiting the V4 heart volume and the mean heart dose. DIBH appears to be a viable option to reduce heart dose for left sided breast cancer patients and thus potentially reduce long-term complications without prolonging treatment delivery.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
Due to the absence of the electronic structure of the YP molecule and its ions in literature, thi... more Due to the absence of the electronic structure of the YP molecule and its ions in literature, this work is conducted via an ab initio Complete Active Space Self Consistent Field and the Multi-Reference Configuration Interaction with Davidson correction calculation (CASSCF/MRCI + Q) to investigate the low-lying electronic states of these molecules. Adiabatic potential energy curves (PECs) along with static dipole moment (DM) curves for 27, 24, and 21 low-lying electronic states in the representation of 2s+1Λ(+/-) for YP, YP+, and YP- molecules have been investigated, respectively. For the low-lying electronic states of the YP molecule and their anion and cation, the spectroscopic constants Re, Te, ωe, ωexe, Be, De are provided. The rovibrational constants Ev, Bv, Dv, and the abscissa of turning points Rmin and Rmax (up to vibrational level v = 37) are calculated using the canonical functions approach and referring to the calculated data from the PECs. Perturbation theory method is also used to compare our data's validity, as no results are presented in the literature for these molecules.
Abstract Based on the complete active space self consistent field (CASSCF) method with multi-refe... more Abstract Based on the complete active space self consistent field (CASSCF) method with multi-reference configuration interaction MRCI calculations including single and double excitations with Davidson correction (+Q), twenty three low lying electronic states in the 2s+1Λ(±) representation of the zinc monochloride ZnCl molecule are investigated considering 7 and 9 valence electrons. The internuclear distance Re, the harmonic frequency ωe, the permanent dipole moment μ, the rotational constant Be and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A 21 and induced emission B 21 ω coefficients, the spontaneous radiative lifetime τ spon , the emission wavelength λ 21 , the oscillator strength f 21 and the line strength S 21 . The fraction of the ground state ionic character f and equilibrium dissociation energy DE,e are also computed. Using the canonical function approach, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv and the abscissas of the turning points Rmin and Rmax of the zinc monohalide molecules ZnX (X: F, Cl, Br, I) are calculated. The comparison between the values of the present work and those available in the literature for several electronic states shows good accordance.
Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in th... more Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation 2s+1Λ(±) of the zinc monofluoride molecule are investigated using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction (MRCI) method including single and double excitations with the Davidson correction (+Q). The internuclear distance Re, the harmonic frequency ωe, the static and transition dipole moment μ, the rotational constant Be, and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A21 and induced emission [Formula: see text] coefficients, as well as the spontaneous radiative lifetime τspon, emission wavelength λ21, and oscillator strength f21. The ground state ionicity qionicity and equilibrium dissociation energy DE,e are also computed. The comparison betwee...
The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the rep... more The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation
Motivation. The problem of the radial matrix elements in the infrared transition vJv'J' o... more Motivation. The problem of the radial matrix elements in the infrared transition vJv'J' of a diatomic molecule is considered. By using a new expansion in the perturbation theory of the eigenvalue and the eigenfunction of the two considered states in terms of the running number m we derived analytical expressions for the Herman-Wallis coefficients of the rotational factor in the rovibrational matrix elements. The numerical application to the ground states of the molecule HCl shows that the present formulation provides a simple and accurate method for the calculation of the Herman-Wallis coefficients, even for the high order coefficients, without any restriction on the potential function, the operator f(r) and the vibrational levels v and v'. Method. The most important methods used in this investigation are the Rayleigh-Schrödinger perturbation theory and the canonical functions approach. Results. The main results reported in the paper are the determination of the Herman-W...
For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations hav... more For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2S+1Λ(+/−). The spectroscopic constants Te, Re, ωe, Be, αe, the dipole moment μe, and the dissociation energies De have been computed for the bound states. Additionally, the percentage ionic character fionic around the equilibrium position of the ground state and the (2)1Σ+ state has been estimated. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, Dv, and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated.
The adiabatic potential energy curves and the static dipole moment curves of the low-lying single... more The adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/−) of the five alkali chloride molecules (LiCl, NaCl, KCl, RbCl and CsCl) have been investigated via ab initio calculations using the state averaged complete active space self consistent field followed by the Multi-reference single and double configuration interaction method with Davidson correction CASSCF/(MRCI + Q). For the molecules under consideration, the spectroscopic constants T e, R e, ω e and B e, the dipole moment μ e, and the dissociation energy D e have been calculated for the bound states along with the percentage ionic character f ionic around the equilibrium position of the ground state. Moreover, the transition dipole moment curves of the X1∑+–(2)1∑+ and X1∑+–(1)1Π transitions have been investigated for the five alkali chloride molecules. A rovibrational calculation was carried out using the canonical functions approach in order to determine the rovibrational constants E v, B v and D v and the abscissas of the turning points R min and R max for the investigated bound states.
Abstract CASSCF/MRCI calculations have been performed for the ground and the low-lying singlet an... more Abstract CASSCF/MRCI calculations have been performed for the ground and the low-lying singlet and triplet excited electronic states, in the representation 2s+1Λ(+/−) of the diatomic molecules AsBr and AsI. Twenty and seventeen excited electronic states have been investigated respectively for AsBr AsI molecules. The potential energy curves, the electronic energy with respect to the ground state Te, the harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, and the static and transition dipole moment have been investigated for the considered electronic states. The comparison between these constants of the four As-halides has been done along with the energy levels Te for the different electronic states. By using the canonical functions approach, the eigenvalue Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been calculated for the considered electronic states up to the vibrational level v = 100. The comparison between the values of the present work with the experimental data available in the literature shows a very good agreement. This study represents the first theoretical investigation of the electronic structure of both AsBr and AsI molecules.
Journal of Quantitative Spectroscopy & Radiative Transfer, 2018
Ab initio quantum chemistry calculations for the low-lying electronic states of YbCl molecule, in... more Ab initio quantum chemistry calculations for the low-lying electronic states of YbCl molecule, including the spin-orbit effects, have been performed via the CASSCF/MRCI (single and double excitations with Davidson correction) method. Adiabatic potential energy curves have been investigated for the low-lying electronic states in the 2s+1Λ(+/−) and Ω representations. Static dipole moment curves of the most investigated states are also computed. The spectroscopic constants and the percentage ionic character fionic of the lowest doublet and quartet bound states are calculated. The transition dipole moments, the spontaneous radiative lifetime and some emission coefficients are determined for the lowest electronic transitions. By using the canonical functions approach, the ro-vibrational parameters are also determined for different bound states. New theoretical data is studied in this work. The Franck–Condon factors (FCFs) for transitions involving the low vibrational levels of the (2)1/2...
The alkaline-earth metal hydrides and their corresponding ions are heteronuclear molecules that a... more The alkaline-earth metal hydrides and their corresponding ions are heteronuclear molecules that are essential in many fields especially in astrophysics and spectroscopy such as sunspots, stars, nebulae, the interstellar medium and chemical engineering. They are important systems in spectroscopy due to their visible bands which emerge in the absorption spectrum of sun. Due to the importance of hydride species and the lack of theoretical studies on some astronomical diatomic molecules is a main reason to investigate their electronic structure. The adiabatic potential energy curves and the static dipole moment curves of the low-lying electronic states of strontium hydride cation SrH+ and barium hydride cation BaH+ have been investigated using ab initio CASSCF/(MRCI + Q) calculations. The spectroscopic parameters Te, Re, ωe, Be, the dipole moment µe, and the dissociation energy De were calculated for the bound states. Using the canonical function approach, the rovibrational constants Ev...
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