Excited states and photochemistry of saturated molecules. ab initio calculations on methane |
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Authors: | Mark S Gordon |
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Institution: | Department of Chemistry, North Dakota State University, Fargo, North Dakota 58102 USA |
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Abstract: | STO 4G calculations are carried out on methane in both tetrahedral and Jahn—Teller distorted C2v and C3v symmetries. Large increases in CH bond lengths are predicted in all states, and the IB1 state in C2v symmetry is predicted to dissociate to IB1 methylene and 1A1 H2 width no energy barrier. THe results are compared with earlier INDO calculations, and the latter are found to qualitatively consistent with the ab initio results. |
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