Bond orbital calculations on the methane and silane molecules. II. Vertical transition energies of the lower singlet-excited states of CH4.

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概要

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• The vertical singlet-transition energies of CH<SUB>4</SUB> were calculated using the BO method. Two types of basis sets, minimal and extended, were employed. The vertical transition energy of the lowest singlet state of CH<SUB>4</SUB> was found to be 9.1 eV using the extended-basis set. This transition is assigned to a Rydberg-type transition in agreement with experiments. The other lower excited-states of CH<SUB>4</SUB> may also be assigned to Rydberg transitions. The main features of the present BO calculations do not differ greatly from those of other extended-basis MO calculations. The total energy of the ground state is discussed briefly.

• 公益社団法人 日本化学会の論文

著者

• Katagiri Shigeyoshi

  Department Of Chemistry Faculty Of Science Hirosaki University

• Kohda-Sudoh Susumu

  Department of Chemistry, Faculty of Science, Hirosaki University

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• Bond orbital calculations on the methane and silane molecules. II. Vertical transition energies of the lower singlet-excited states of CH4.
• 35Cl NQR study and addition reactions to cyclohexene of cyclic N-chloro amides (imides).
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