Project/Area Number  14540463 
Research Category 
GrantinAid for Scientific Research (C)

Allocation Type  Singleyear Grants 
Section  一般 
Research Field 
Physical chemistry

Research Institution  Tohoku University 
Principal Investigator 
KONO Hirohiko Tohoku University, Graduate School of Science, Associate Professor, 大学院・理学研究科, 助教授 (70178226)

CoInvestigator(Kenkyūbuntansha) 
NAGAO Hidemi Kanazawa University, Faculty of Science, Associate Professor, 理学部, 助教授 (30291892)
FUJIMURA Yuichi Tohoku University, Graduate School of Science, Professor, 大学院・理学研究科, 教授 (90004473)

Project Period (FY) 
2002 – 2003

Project Status 
Completed(Fiscal Year 2003)

Budget Amount *help 
¥3,300,000 (Direct Cost : ¥3,300,000)
Fiscal Year 2003 : ¥900,000 (Direct Cost : ¥900,000)
Fiscal Year 2002 : ¥2,400,000 (Direct Cost : ¥2,400,000)

Keywords  timedependent density functional theory / electronic wave packet / nuclear wave packet / timedependent adiabatic state / hydrogen molecular ion / selective bond dissociation / nonadiabatic transition / correlation potential / 時断依存断熱状態 
Research Abstract 
We developed a dual transformation method that is applicable to multicomponent density functional theory. The model of a multicomponent system is chosen to be H_2^+. The energy and the geometry of the ground state are calculated by using the finite difference method based on multicomponent density functional theory. The results obtained were compared with those obtained from the BornOppenheimer approximation and those obtained by exact treatment. The realtime dynamics of H_2^+ are also demonstrated. The results obtained are discussed and compared with the exact solution. The importance of the dynamic correlation effect between nuclei and an electron is clearly shown. We also present a nucleuselectron gas model to estimate the nucleuselectron correlation energy. The expression of the effective interaction between nucleus and electron in the framework of the randomphase approximation is derived. We find that the attractive interaction between nucleus and electron can be shielded. Th
… More
e expression of the perturbation energy within the ladder approximation is also derived. We present a numerical procedure to calculate the correlation energy and the correlation potential between nucleus and electron, and estimate the nucleuselectron correlation potential. To examine the validity of the above methods, we developed a reference method, namely, the timedependent adiabatic state approach, in which the electronic and nuclear dynamics in a nearinfrared field is described in terms of timedependent adiabatic potentials and nonadiabatic transitions due to temporal change in the laser electric field. The properties of the adiabatic states of polyatomic molecules can be calculated by ab initio molecular orbital methods. We applied the proposed approach to dynamics of CO_2 in nearinfrared intense fields and revealed that in the CO_2^<2+> stage, simultaneous symmetric twobond stretching followed by the occurrence of a largeamplitude bending motion is induced by an intense field. We also reported the results of theoretical investigation of experimentally observed selective cleavage of CO and CC bonds of ethanol in intense laser fields. Less
