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Nonadiabatic treatment of molecular systems by the wavepackets method
Author(s) -
Nagao H.,
Kodama K.,
Shigeta Y.,
Nishikawa K.,
Kawabe H.,
Nakano M.,
Yamaguchi K.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:7<1261::aid-qua7>3.0.co;2-x
Subject(s) - excitation , electron , atomic physics , chemistry , molecule , fourier transform , electron excitation , nucleus , physics , quantum mechanics , biology , microbiology and biotechnology
We have already developed the many‐electron wavepackets (MEWP) method in order to study the dynamics and electronic structure of molecular systems. We extended the MEWP method to study the nonadiabatic effects and formulated a nonadiabatic molecular theory, where both electron and nucleus are treated equivalently. Then we applied our method to the isotope series of hydrogen molecule i.e., H 2 , HD, and D 2 , and calculated the total energy and the average distance between nucleus‐nucleus, electron‐electron, and nucleus‐electron in order to analyze numerically the nonadiabatic effect in the molecule. Finally we calculated the real‐time evolution of the polarization by means of Chebyshev scheme; and by Fourier transforming this, we found out the excitation spectrum of the system, which corresponds to the electronic excitation and the nuclear vibrational frequency. © 1996 John Wiley & Sons, Inc.