Correlation of vibrational frequencies for rotational isomers and isotopomers of moleculesстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:1443
Последняя страница:1447
Аннотация:Two approaches which can be used to correctly correlate the vibrational frequencies of rotational isomers of molecules or the vibrational frequencies of isotopomers with inverse isotope shifts are considered. One of these is based on calculating a matrix analogous to the Dushinskii matrix for the vibronic spectrum of a molecule. This approach is applicable to direct vibrational problem calculations with a scaled quantum-mechanical force field for each rotational isomer or isotopomer but cannot be used to correlate vibrational frequencies obtained in solving the inverse vibrational problem. The other approach is based on analyzing the isotope shifts for isotopomers with fictitious atomic masses.