Theoretical study on the solutions of the Schrodinger equation of atoms and molecules in the coalescence and asymptotic regions.
| Project/Area Number |
26810014
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Quantum Chemistry Research Institute |
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Principal Investigator |
Kurokawa Yusaku 特定非営利活動法人量子化学研究協会, 研究所, 研究員 (30590731)
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| Project Period (FY) |
2014-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2014: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 一般化近接条件 / ポテンシャルカーブ / シュレーディンガー方程式 / カスプ条件 / 水素分子 |
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| Outline of Final Research Achievements |
In this study, we have derived the General Coalescence Conditions (GCC). The GCC is a condition that must be satisfied by the exact wave function. The GCC is a relation between the first, second, and third etc. derivatives of the wave function. We showed that if a wave function satisfies these relations, it becomes the exact wave function.
We have obtained the very accurate potential energy curves of a hydrogen molecule in the ground and excited states. The obtained curves correctly dissociate to the correct states.
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Report
(3 results)
Research Products
(11 results)
