1988 Fiscal Year Final Research Report Summary
The Numerical Solution of Molecular Schrodinger Equations.
| Project/Area Number |
61470016
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| Research Category |
Grant-in-Aid for General Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
構造化学
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| Research Institution | Keio University |
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Principal Investigator |
SUEHIRO IWATA Department of Chemistry, Faculty of Science and Tech.. Keio University, 理工学部, 教授 (20087505)
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| Project Period (FY) |
1986 – 1987
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| Keywords | Numerical Solution / Hartree-Fock Equation / Finite Difference Method / Finite Element Method / Two-Dimensional Schrodinger Equation / Proton Transfer / Recursive Method |
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| Research Abstract |
1. The numerical method for the molecular Hartree-Fock equation has been applied only for the diatomic moleoule. In the present study, using the cylindrical coordinate system, we developed a numerical procedure to solve the Hartree-Fock equation for linear molecules having more than 2 atomic nuclei. For test calculations, H_2^+, H_2, and H_3^<2+> were studied.
2. The one- and two-dimensional molecular Schrodinger equations for the nuclear motion are solved numerically. The method used is the finite element method. The coded computer program is so efficient that it can handle the general matrix eigenvalue proglem up to a size of 350,000 without any difficulty.
3. The above program was applied to a study on the proton transfer in the intermolecular hydrogen bonding system, and revealed a new mechanism for enhancing the proton transfer.
4. The lanczos recusive method was modified so that the bound-bound and bound-free transitions are both constructed from the L^2 intgrable basis set. The method was applied to calculate the oscillator distribution over a whole energy region.
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