Calculation of non-adiabatic coupling matrix elements in the molecular orbital expansion method

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概要

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• Calculation of adiabatic potentials and corresponding non-adiabatic coupling matrix elements has been carried out rigorously for HLi^+ system by using the ALCHEMY. The adiabatic potentials and some of the coupling matrix elements are compared with those previously obtained, and are found to be in good agreement. For some states, however, the present results are found to be more in the high precision. We have carried out the preliminary study of collision dynamics by solving the coupled equation derived, and some tentative results are included.

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著者

• Watanabe Ayako

  Department Of Information Sciences Ochanomizu University

• KIMURA Mineo

  School of Allied Health Science, Yamaguchi Univ

• Kimura Mineo

  School Of Allied Health Sciences Yamaguchi University

• Kimura Mineo

  School Of Allied Health Science Yamaguchi Univ

• Suzuki Reiko

  Computer Center, Hitotsubashi University

• Sato Hiroshi

  Graduate School of Humanities and Sciences, Ochanomizu University

• Suzuki R

  Ochanomizu Univ. Tokyo Jpn

• Suzuki Reiko

  Computer Center Hitotsubashi University

• Sato Hiroshi

  Graduate School Of Economics Hitotsubashi University

• Sato Hiroshi

  Graduate School of Agriculture, Hokkaido University

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