Bond Orbital Calculations on the Methane and Silane Molecules

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概要

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• The non-empirical calculations of CH<SUB>4</SUB> and SiH<SUB>4</SUB> are carried out by the bond orbital (BO) and McWeeny and Ohno (MBO) methods. The lowest total energies obtained in these calculations are －40.1621 and －290.1809 a.u. for CH<SUB>4</SUB> and SiH<SUB>4</SUB> respectively. The ordinary SC–LCAO–MO calculations are also made for the sake of comparison using the same parameters. The results are compared with the similar calculations of H<SUB>2</SUB>O and NH<SUB>3</SUB>, we can thus see that the BO and MBO calculations show almost the same features as in H<SUB>2</SUB>O and NH<SUB>3</SUB>.

著者

• Katagiri Shigeyoshi

  Department Of Chemistry Faculty Of Science Hirosaki University

• Kohda Susumu

  Department of Chemistry, Faculty of Science, Hirosaki University

関連論文

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• ^Cl NQR due to the N-Cl Bonds and 1,2-Addition Reaction to Cyclohexene of N-Chloro Amide Compounds
• ^C1 NQR Spectra of 1,3-Dichloro-5,5-diphenylhydantoin and Related Compounds
• Bond Orbital Calculations on the Methane and Silane Molecules
• 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).
• 35Cl NQR and ionicities of a few N-chloroimides.

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