JPH05216967A - Molecular design supporting device - Google Patents

Abstract

(57) [Summary] [Objective] To provide a device for easily grasping the spatial distribution of the difference in electron density between the upward spin and the downward spin of an electron, which is an index of the magnetic properties of a molecular design support system. [Structure] Input means for inputting calculation information and screen information (step 200), calculation means for calculating a difference in electron density between upward spins and downward spins (step 201), and storage means for storing calculation results (step 202). ) And a screen output means (step 203). [Effect] The spatial distribution of the electron density difference between the upward and downward spins of the electrons in the molecule is calculated and three-dimensionally output on the screen, so that the spatial magnetic properties of the molecule can be easily grasped. Moreover, the screen display can be reset until the user obtains a satisfactory three-dimensional display.

Description

Detailed Description of the Invention

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a molecular design support system, and particularly to an upward spin of an electron in a molecule which is difficult to obtain experimentally and which is important for elucidating magnetic properties in the molecule. The present invention relates to a molecular design support apparatus suitable for obtaining a difference in electron density of downward spins and displaying it three-dimensionally.

[0002]

2. Description of the Related Art A conventional method for displaying electronic states in a molecule is
As described in Japanese Patent Application No. 64-84392, a method for simplifying the grasp of the bond strength etc. by selectively performing it based on the magnitude relationship between the bond index obtained by molecular orbitals and a predetermined threshold value. Met. As the binding index, the binding index and the overlap population are used. From these, the bondability between atoms can be understood. However, it is not possible to grasp the spatial distribution of the difference in electron density between the upward spin and the downward spin of the electrons in the molecule, which is important for elucidating the magnetic properties of the molecule.

[0003]

SUMMARY OF THE INVENTION An object of the present invention is to provide a device for easily grasping the spatial distribution of the difference in electron density between upward spins and downward spins of electrons in an analytical molecule.

[0004]

The above-mentioned object is to obtain an electron density function of an upward spin and an electron density function of a downward spin obtained by molecular orbital calculation, calculate the difference between them, and calculate the contour surface of these. (Contour lines in two dimensions) can be achieved by a molecular design support method and apparatus that can re-enter screen display control parameters until the user obtains a three-dimensional display desired by viewing the screen. The molecular design support device comprises input means, calculation means, output means and storage means.

The difference in the electron density function of the spin calculated here is an accurate indicator of the magnetic properties of the molecule. This is because the following can be understood from the difference in the electron density function of spins. Where there is a large difference in the absolute value of the electron density function of the spin in the molecule, it is strongly coupled to the magnetic field due to spin-magnetic interaction. On the contrary, the smaller the area, the smaller the effect of the magnetic field.

[0006]

[Operation] From the input means, the control parameters for calculating the atomic coordinates, atomic basis, and molecular orbital of the molecule to be analyzed (analytical molecule), and the display control parameters that can be reset many times while looking at the display screen (contour plane setting The user can input the numerical value and area for, the color, the surface, the type of the line to be formed, etc. for distinguishing each contour surface.

The calculation means executes the molecular orbital calculation on the basis of the information regarding the analytical molecule and the molecular orbital calculation inputted from the inputting means, and obtains the spin-up electron density function and the spin-down electron density function of the analysis molecule, The difference between the electron density functions of the two is calculated. The difference in this electron density function becomes the spatial distribution function in the molecule. The coordinates for calculating the distributed electron density function are determined based on the display control parameter input from the input means, and the output information necessary for the three-dimensional screen display is also calculated from this parameter.

The storage means stores information about the spin-up electron density function and the spin-down electron density function calculated by the calculation means. Thereby, when the user resets the display control parameter with the input means, it is not necessary to execute the molecular orbital calculation which takes a long time for calculation.

The output means executes a three-dimensional screen display of the difference between the electron density functions of the upper and lower spins based on the output information calculated by the calculation means based on the display control parameters input from the input means.

[0010]

DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS An embodiment of the present invention will be described below with reference to FIGS. 1, 2 and 3. First, the flowchart of FIG. 1 will be described using the apparatus block diagram of FIG. Input means (step 200) and storage means (step 202) of FIG.
The information regarding the type and coordinates of the atom in the molecule to be analyzed from, the information regarding the molecular orbital calculation and the information regarding the screen display are input (step 100). Based on this information, the calculation means (step 201) executes the molecular orbital calculation to calculate the electron density functions of the upward spin and the downward spin (step 10).
1). Further, the difference between these electron density functions of the upper and lower spins is calculated and stored in the storage means (step 202) (step 102). Next, based on the screen information, the difference between the electron density functions of the upward spin and the downward spin is output to the output means (step 203) on the screen by the wire frame or dot surface display method. At this time, when the output diagram is not the three-dimensional display intended by the user, the screen display method is re-input by the input means (step 200). Using the reset screen output information and the information about the electron density function of the upward spin and the downward spin called from the storage means (step 102), the electron density of the upward spin and the downward spin is displayed by a wire frame or dot surface display method. The difference between the functions is output to the output means (step 203) on the screen. This operation continues until the user is satisfied with the three-dimensional display. FIG. 3 shows the difference in the electron density function between the upward spin and the downward spin of the iron 13 atom cluster output by the wire frame display method.

[0011]

INDUSTRIAL APPLICABILITY In the present invention, the spatial distribution of the difference in the electron density between the upward spin and the downward spin of the electrons in the analyzed molecule is calculated and three-dimensionally output on the screen, so that the spatial magnetic properties of the molecule can be simplified. There is an effect that can be understood. Moreover, the information on the screen display can be reset until the user obtains a satisfactory three-dimensional display. Further, since the result of the molecular orbital calculation is stored in the storage means, the calculation of the molecular orbital can be performed only once.

[Brief description of drawings]

FIG. 1 is a flowchart showing an embodiment of the present invention.

FIG. 2 is a block diagram of the device of the present invention.

FIG. 3 is an explanatory diagram of a difference between upper and lower spin electron density functions of iron atom clusters as an example of screen output according to the present invention.

[Explanation of symbols]

200 ... Input means, 201 ... Calculation means, 202 ... Storage means, 203 ... Output means, 300 ... Iron atom.

Claims (6)

[Claims] 1. A means for inputting information on the kind of atoms, coordinates, atomic basis, calculation control, output physical quantity and screen display control parameter of a molecule to be analyzed, and calculation for calculating molecular orbital and electron density of the analyzed molecule. In the molecular design support device comprising means, storage means for storing these calculation results, and output means for displaying the calculated physical quantity, the calculation means causes the electron spin in the analysis molecule to be an upward electron density function and The electron density function with the spin downward is calculated, the difference between the electron density functions with the electron spin upward and downward is obtained, and the difference of the electron density function is three-dimensionally calculated at the output means based on the control parameter input from the input means. A device for supporting molecular design, characterized in that it includes means for displaying. 2. The molecular design support apparatus according to claim 1, wherein the input means specifies a numerical value and a region for which the difference between the electron density functions of the electron spins facing upward and downward is calculated and displayed. 3. The input means according to claim 1, wherein some non-overlapping regions are input, and the difference of the electron density functions of the spins calculated by the calculation means is within these set ranges. A molecular design support device that, when present, displays the coordinate of the difference in the electron density function at that value as a contoured curved surface connected by a line. 4. The different contour surfaces output to the output means or lines constituting the contour surfaces according to claim 1, are displayed on the output means while being distinguished by color, plane or type of line, and thickness. Molecular design support system. 5. The line according to claim 1, in which the viewpoint and the viewing direction are input to the input means and output to the output means, the lines appearing to overlap with each other from the input viewpoint. A molecular design support method and apparatus for erasing a non-existing portion and displaying it on the output means. 6. The molecular design support apparatus according to claim 1, wherein the calculated molecular orbital information is input to the storage means, and the location of the difference in the electron density function to be output can be re-designated any number of times.