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Fully numerical solutions of the molecular Schrödinger equation in momentum space

✍ Scribed by Wilfredo Rodriguez; Yasuyuki Ishikawa

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
277 KB
Volume
146
Category
Article
ISSN
0009-2614

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✦ Synopsis

Using the Hi ion as an example, we discuss a fully numerical approach to the solution of the Hartree-Fock equation in momentum space which ensures accurate and stable solutions for polyatomic molecules. We made use of a "tangential" grid to solve the problems of truncation of momentum space and the lack of an appropriate discretization procedure, which currently limit the widespread applicability of this approach.

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