Quantum chemistry by random walk. H 2P, H+3 D3h 1A′1, H2 3Σ+u, H4 1Σ+g, Be 1S
- 15 November 1976
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (10) , 4121-4127
- https://doi.org/10.1063/1.432868
Abstract
The random‐walk method of solving the Schrödinger equation for molecular wavefunctions is extended to incorporate the effects of electron spin in several one‐ to four‐electron systems. Improved calculation procedures reduce computation requirements for high accuracy by a factor of about 10. Results are given for the systems H 2P, H+3 D3h 1A′1, H2 3Σ+u, linear equidistant H4 1Σ+g, and Be 1S.Keywords
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