| Budget Amount *help |
¥21,580,000 (Direct Cost: ¥16,600,000、Indirect Cost: ¥4,980,000)
Fiscal Year 2020: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2019: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2018: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Fiscal Year 2017: ¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
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| Outline of Final Research Achievements |
The Born-Oppenheimer (BO) approximation is one of the most favorable assumptions ordinarily assumed in chemistry. In recent years, however, the significances of the nuclear quantum effects and the theoretical studies by non-Born-Oppenheimer (non-BO) calculations have been pointed out in various scientific fields. In the present study, we extended the free complement (FC) theory for solving the non-BO Schroedinger equations connected with the integral-free local Schroedinger equation method applicable to general atoms and molecules. We also developed the theory to obtain analytical potential energy surfaces from the non-BO wave functions. Thus, the present study indicated high potentialities for doing chemistry with exact non-BO solutions. We will further continue to develop the present theories to study more practical physical and chemical phenomena.
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