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Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD 2 revisited
Author(s) -
Xu Z. R.,
Varandas A. J. C.
Publication year - 2001
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/qua.1055
Subject(s) - formalism (music) , isotopomers , presumption , physics , spectral line , statistical physics , theoretical physics , quantum mechanics , law , art , musical , political science , visual arts
So far, most studies of the geometric phase effect have presumed that the phase is path‐independent; hence, one must supply another restriction concerning the boundary condition on the nuclear wave functions when dealing with nonsymmetric isotopomers of X 3 systems. We report calculations of the vibrational spectra of HD 2 using a recently proposed generalized Born–Oppenheimer (GBO) formalism. The calculations demonstrate that there are significant differences between the results calculated from the present GBO method and those based on the preceding presumption. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 279–285, 2001