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CALCULATED INFRARED INTENSITIES FOR THE BENDING MODE IN SOME SMALL LINEAR-MOLECULES

TitleCALCULATED INFRARED INTENSITIES FOR THE BENDING MODE IN SOME SMALL LINEAR-MOLECULES
Publication TypeJournal Article
Year of Publication1993
AuthorsChong, DP, Bree, AV
JournalChemical Physics Letters
Volume210
Pagination443-447
Date PublishedJul
Type of ArticleArticle
ISBN Number0009-2614
KeywordsC2H2, CO2, DIPOLE-MOMENT DERIVATIVES
Abstract

Density functional theory was used to compute electric dipole moment derivatives along bending coordinates for the linear molecules HCN, DCN, FCN, ClCN, CO2, OCS, CS2, N2O, C2H2, C2D2 and C2N2. The infrared intensities obtained in this way are in better agreement with experimental values than provided by earlier calculations.

URL<Go to ISI>://A1993LP03800024