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Density functional theory without the Born–Oppenheimer approximation and its application

✍ Scribed by Y. Shigeta; H. Takahashi; S. Yamanaka; M. Mitani; H. Nagao; K. Yamaguchi

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
339 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-Born᎐Oppenheimer density functional theory and propose its numerical scheme. We numerically calculate Ž . the energy, particle densities, interparticle distance, and hyper polarizability of the hydrogen molecule and its isotopes using this method and discuss isotope effects on the physical properties.

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