Improved electron propagator method for multi-ionic states of molecule

2014 Fiscal Year Final Research Report

• Project/Area Number: 24550015
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kanazawa University
• Principal Investigator: IDA TOMONORI 金沢大学, 物質化学系, 准教授 (30345607)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 電子伝播関数

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.

Free Research Field

理論化学