Configuration interaction study of H2 using a modified slater-type orbital

✍ Scribed by J.C. Leclerc

• Book ID: 103011416
• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 153 KB
• Volume: 28
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)80100-4

✦ Synopsis

k non-standard Is basis function, x = (1 +mT) exp(-@), is usecl to approximate the ground state of,the hydrogen molecule in a configuration interaction fra.mework and using numerical %tegration over hlO's.Results are compared to the traditional Is STO. The'kuracy of quadrature techniques as an alter-N r&ye to analytical integration allows the application of non-siandard functions as b&s orbit& in quan-*= c. c..m.(l)@j(2) -.