One-Center Molecular Orbital Wave Function for Methane

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概要

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• The validity of the spherical approximation for the potential due to nuclei used in the calculation of molecules with good symmetry by means of one-center MO method is examined for methane molecu'e. Molecular orbital wave functions are set up as harmonic expansion about the central carbon nucleus, and energy expectation values are calculated with respect to the exact Hamiltonian. Results obtained by using various approximations are compared. It is shown that while the effect of the angular dependent part of the nuclear potential on the energy value is not so large as is expected, the electron charge distribution has fairly large directional dependence caused by the non-central part of the potential.

• 社団法人日本物理学会の論文
• 1957-09-05

著者

• KOIDE Shoichiro

  Institute of Physics, College of General Education University of Tokyo

• NAGASHIMA Toshio

  Department of Aeronautics and Astronautics, University of Tokyo

• Sekiyama Hisao

  Department Of Physics Faculty Of Science University Of Tokyo

• Koide Shoichiro

  Institute Of Polytechnics College Of General Education University Of Tokyo

• Koide Shoichiro

  Institute Of Experimental Physics University Of Geneva : Institute Of Physics College Of General Edu

• Nagashima Toshio

  Department Of Physics Faculty Of Science University Of Tokyo:now At The Research Laboratory Asahi Gl

• Nagashima Toshio

  Department Of Aeronautics And Astronautics University Of Tokyo

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