Dipole Moment Derivatives and Their Orientations in Uracil, Anab initioStudy
作者:
Jagdeesh Bandekar,
期刊:
Spectroscopy Letters
(Taylor Available online 1989)
卷期:
Volume 22,
issue 2
页码: 173-182
ISSN:0038-7010
年代: 1989
DOI:10.1080/00387018908053868
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Using the force fields due to Nishimura et al.[1] and to Harsanyi et al.[2], dipole moment derivatives (DMD's) and their orientations have been computed byab initiotechniques. The values so computed using the above two force fields are surprisingly close to each other. The DMD's corresponding to the C = O stretching (s) and CN s are found to be among the most significant. The DMD values of C2= O s and C4= O s are found to be comparable in value, both of them thus expected to contribute to C = O s ir band intensities. The DMD's of NH in-plane bending (ipb) modes are found to be surprisingly small, thus explaining the observed absence of splittings due to the corresponding transition dipole- transition dipole coupling (TDC) interactions. The DMD values obtained here are shown to be crucial in deciding which of the observed bands in solid state or condensed phase samples could be due to Fermi resonance and/or overtone and/or combination bands. They could also be used effectively in studying relative ir intensities of samples in condensed phases.
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