Multiple Scattering Calculation of the Electronic Structure of H^+_2

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概要

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• Internuclear equilibrium distance 7?., dissociation energy D. and stretching forceconstant k are obtained for the Hf molecule by the self-consistent statisticalexchange multiple scattering method. It has been shown that the usual parametri-zation of the muffin-tin constant potential is not a suitable procedure for thesimultaneous evaluation of 7lS., D. and k. An empirical modification in thestandard muffin-tin potential is proposed that leads to calculated values of 7?., D.and k in agreement with experiment within 5 '3.

• 社団法人日本物理学会の論文
• 1979-09-15

著者

• L.c.de Freitas

  Instituto De Fisica Universidade De Sao Paulo

• M.l.de Siqueira

  Departmento De Fisica Icex Universidade Federal De Minas

• Watari Kazunori

  Instituto De Fisica Universidade De Sao Paulo

関連論文

• Multiple Scattering Calculation of the Electronic Structure of H^+_2

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