Presentation of Molecular Force Fields in Terms of Dimensionless Coordinates
作者:
Surjit Singh,
W.A. P. Luck,
期刊:
Spectroscopy Letters
(Taylor Available online 1985)
卷期:
Volume 18,
issue 3
页码: 229-238
ISSN:0038-7010
年代: 1985
DOI:10.1080/00387018508062226
出版商: Taylor & Francis Group
关键词: Molecular force fields;Force constants;Normal coordinate analysis
数据来源: Taylor
摘要:
It is suggested that force fields calculated for polyatomic molecules may be presented in dimensionless coordinates, ξ (=R/Re, where R is internal coordinate and Re is the equilibrium value of corresponding bond distance or angle). Stretching force constants when presented in dimensionless coordinates show interesting trends. It is found that whereas the force constants in terms of internal coordinates, Fiivary widely for bonds with different atoms in the series Z-H (Z:C, Si, Ge), Y-H (Y:N, P, As, Sb, O, S), X-H (X:F, Cl, Br, I), X-C etc, the corresponding force constants in dimensionless coordinates, Φiiare same within the limits of experimental errors. It is felt that such force constants may have better prospects of transferability between related molecules and may be helpful in making the normal coordinate analysis easier to some extent.
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