| Project/Area Number |
08454185
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | KYUSHU UNIVERSITY |
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Principal Investigator |
MATSUOKA Osamu Kyushu University, Faculty of Science, Professor, 理学部, 教授 (70017391)
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| Project Period (FY) |
1996 – 1998
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| Project Status |
Completed (Fiscal Year 1998)
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| Budget Amount *help |
¥5,300,000 (Direct Cost: ¥5,300,000)
Fiscal Year 1998: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1997: ¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 1996: ¥3,600,000 (Direct Cost: ¥3,600,000)
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| Keywords | Electronic structure / Configuration interaction method / Relativisic effects / Frozen-core approximation / Computer program / Heavy-atom molecule / Molecular integral / コンピューター・プログラム / コンピユタ-・プログラム |
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| Research Abstract |
(1) Relativistic frozen-core approximation (RFCA)-After considerable amount of numerical experiments we have now found the best method for determining the corelike basis sets ; First we perform a Dirac-Fock-Rooth aan calculation using a large number of basis functions. Then we fit the valence orbital using smaller number of basis functions. We have tried various kinds of spectral representations for the core Hamiltonian matrix. However, the obtained numerical values are not accurate enough to reproduce their exact values and further works remain to be done.
(2) Relativistic con figuration-in teraction (CI) program-We had many difficulties when formulating efficient algorithm for treatment of 4-component wave functions and of huge number of molecular integrals. We have now a small CI program which should, however, be improved further.
(3) All-electron molecular calculations-By their in terests and for the references for the RFCA, we performed relativistic and non relativistic SCF calculations on GdF, GdF_2, and ThO and estimated the relativistic effects in these molecules.
(4) Methods for calculation of molecular integrals-We found reccurence formulas for the molecular integrals over Laguerre Gaussian-type functions (GTF), compact expressions for the integrals over the spherical GTFs, and a simple method of derivation for the Talmi coefficients.
(5) Ohers-Using relativistic model potential method we calculated potential curves for mercury dimer and performed molecular dynamic simulations which reproduced the liquid-solid phase transition. We have started a project of generating relativistic basis sets, in which the orbital exponents of GTFs are optimized without variational collapse.
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