Vibrational frequency and force field constant calculation of CH3OH and its 9 isotopomers by GF matrix method |
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| Authors: | Saibei Zhao and S N Ghosh |
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| Institution: | (1) Physics Department, University of New Brunswick, E3B 5A3 Fredericton, N.B., Canada |
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| Abstract: | A total 75 observed vibrational frequencies from 8 isotopomers in methanol have been fitted to a least-squares programme and a set of force constants which includes 21 parameters are obtained. Using this set of parameters, the G and F matrix calculations yield the vibrational frequencies for 10 isotopomers of methanol. The calculated results also show that the different vibrational modes are mixed. This calculation can be readily extended to other similar molecules. |
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| Keywords: | CH3OH 10 isotopomers vibrational frequency force constant mixing of wavefunctions |
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