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Ab initio calculation of vibrational Raman optical activity
Author(s) -
Pecul Magdalena,
Ruud Kenneth
Publication year - 2005
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.20601
Subject(s) - ab initio , raman spectroscopy , raman optical activity , ab initio quantum chemistry methods , computational chemistry , molecule , quantum , chemistry , statistical physics , physics , quantum mechanics
We review recent developments in the ab initio calculation of Raman optical activity (ROA) and discuss the applications of modern ab initio methods to the calculation of these properties, giving some examples of the kind of molecules and questions that can now be addressed using ab initio methodology. We also give some perspectives on future developments and applications of theoretical methods as an aid in understanding and analyzing ROA spectra. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005