Quantum chemistry by random walk. H 2P, H+3 D3h 1A′1, H2 3Σ+u, H4 1Σ+g, Be 1S

Autor:	James B. Anderson
Rok vydání:	1976
Předmět:	Physics symbols.namesake Computation Quantum mechanics symbols General Physics and Astronomy Equidistant Physical and Theoretical Chemistry Wave function Random walk Quantum chemistry Schrödinger equation
Zdroj:	The Journal of Chemical Physics. 65:4121-4127
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.432868
Popis:	The random‐walk method of solving the Schrodinger 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6637adc58e38355c77c3f705dd4cfbae https://doi.org/10.1063/1.432868 Zobrazit plný text záznamu