Improved electron propagator method for multi-ionic states of molecule
| Project/Area Number |
24550015
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kanazawa University |
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Principal Investigator |
IDA TOMONORI 金沢大学, 物質化学系, 准教授 (30345607)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2012: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
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| Keywords | 電子伝播関数 |
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| Outline of Final Research Achievements |
The recent advances in femtosecond laser technology has given us a lot of information of the molecular properties with multi-ionic states. This study will be to improve the two-electron propagator program, it is intended to study the C-C bonds automatic dissociation process on the double-ionic 1-chloro-2-bromoethane. As a result succeeded in improving the two-electron propagator program, it was found that the multi-ionic states of molecule were able to calculate more efficient than the conventional ADC(2) method and not inferior results. Although the program has been exploring the C-C bond dissociation process of the double-ionic 1-chloro-2-bromoethane with a simple dissociation process hardly exist, it was found to be necessary consideration of quantum effects such as the vibration-electron interaction of molecule.
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Report
(4 results)
Research Products
(6 results)
