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Dipole moment surfaces and spectroscopic calculations
Author(s) -
Sutcliffe Brian T.
Publication year - 1999
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(1999)74:6<681::aid-qua9>3.0.co;2-6
Subject(s) - dipole , moment (physics) , rotation (mathematics) , chemistry , transition dipole moment , atomic physics , spectral line , bond dipole moment , molecule , molecular physics , computational chemistry , physics , quantum mechanics , geometry , mathematics , organic chemistry
Modern nonempirical calculations of the rotation–vibration spectra of small molecules often use a dipole moment surface computed from a clamped nuclei electronic structure calculation to determine the transition intensities. In this article, an attempt is made to analyze what exactly is involved in such an enterprise. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 681–695, 1999