Mean-square amplitudes of vibration and shrinkage effects from mindo/2 calculations |
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| Authors: | D.G. Schmidling |
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| Affiliation: | Department of Chemistry, University of Manchester Institute of Science and Technology, Manchester M60 IQD, England |
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| Abstract: | ![]()
MINDO/2 semi-empirical molecular orbital theory can be used to calculate mean-square amplitudes of vibration and shrinkage effects. Calculated values for ethylene and benzene deviate from spectroscopic values by an average of 4 %. The force field calculations can be carried out conveniently in Cartesian coordinates. |
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| Keywords: | Present address: Department of Chemistry Brooklyn College of the City University of New York Brooklyn New York 11210 U.S.A.. |
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