Theoretical study on the solutions of the Schrodinger equation of atoms and molecules in the coalescence and asymptotic regions.

2015 Fiscal Year Final Research Report

• Project/Area Number: 26810014
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Quantum Chemistry Research Institute
• 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)
• Project Period (FY): 2014-04-01 – 2016-03-31
• 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

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.

Free Research Field

量子化学