Cartesian Dynamics of Simple Molecules V Non-Linear Triatomics (CsSymmetry)
作者:
B.A. Paldus,
A. Anderson,
期刊:
Spectroscopy Letters
(Taylor Available online 1991)
卷期:
Volume 24,
issue 1
页码: 19-34
ISSN:0038-7010
年代: 1991
DOI:10.1080/00387019108018121
出版商: Taylor & Francis Group
关键词: Molecular vibrations;infrared spectroscopy;Raman spectroscopy;lattice dynamics;internal molecular coordinates
数据来源: Taylor
摘要:
A simple spring model for molecular vibrations is applied to non-linear triatomic ABC-type molecules with Cspoint group. The development is in terms of Cartesian co-ordinates, which offers certain advantages for extensions to lattice dynamics calculations. Analytical expressions for the three normal mode frequencies are derived in terms of two stretching and one bending force constants. The model is applied to a number of ABC-type molecules and to asymmetric isotopic species of AB2-type non-linear molecules. The validity of the model is demonstrated by the satisfactory agreement between calculated and observed frequencies of isotopic species. Examination of the calculated eigenvectors shows that mixing between the A-B and B-C stretches and ABC bend is appreciable. For DOC1 a new value of the bending frequency is suggested.
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