Ab initio calculation of vibrational Raman optical activity

摘要

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. (c) 2005 Wiley Periodicals, Inc.