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Nonadiabatic molecular theory and its application. II. Water molecule
Author(s) -
Shigeta Y.,
Ozaki Y.,
Kodama K.,
Nagao H.,
Kawabe H.,
Nishikawa K.
Publication year - 1998
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(1998)69:5<629::aid-qua1>3.0.co;2-x
Subject(s) - eigenvalues and eigenvectors , born–oppenheimer approximation , density functional theory , generator (circuit theory) , molecule , gcm transcription factors , electron , molecular dynamics , physics , field (mathematics) , quantum , electronic correlation , quantum mechanics , statistical physics , chemistry , mathematics , ecology , power (physics) , climate change , general circulation model , pure mathematics , biology
We introduce a new molecular theory beyond the Born–Oppenheimer approximation, where both electrons and nuclei are treated quantum mechanically and equivalently. First, we develop the coupled mean‐field theory (CMFT) for both the electronic and nuclear fields. Then, to take into account the dynamic correlation between these particles, we develop a new molecular theory using the generator coordinate method (GCM) based upon the CMFT, which enables us to calculate the molecular eigenstate and eigenvalue directly. Finally, we apply this method to a water molecule and analyze the isotope effect on the vibrational frequency and the particle density. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 629–637, 1998