Force constants,vibrational assignment and geometry of methyl amine from hartree—fock calculations |
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Authors: | Péter Pulay Ferenc Török |
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Institution: | Hungarian Academy of Sciences, Central Research Institute for Chemistry, BudapestHungary;Eötvös L. University, Department for General and Inorganic Chemistry, BudapestHungary |
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Abstract: | The force constants and geometry of CH3NH2 have been calculated from Hartree—Fock wave-functions by the force method, using a 73/3/1 Gaussian basis set. The fundamental frequencies obtained from the ab initio force constants corroborate the assignment of Gray and Lord except for the uncertain A″ NH2 twisting and CH3 rocking frequencies. The results indicate that the 1335 cm?1 band in CH3NH2 is v13, the antisymmetric combination of these modes, and that their symmetric combination, v14, is located between 880 and 1000 cm?1. The calculations reproduce the experimentally observed tilting of the CH3 group toward the lone pair on nitrogen. |
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