Evaluation of molecular integrals involving continuum orbitals
| Autor: | K. Kirby-Docken, A.L. Ford, C. Bottcher |
|---|---|
| Rok vydání: | 1977 |
| Předmět: |
Physics
Zero differential overlap Hardware and Architecture Linear combination of atomic orbitals Quantum mechanics Slater integrals Slater–Condon rules General Physics and Astronomy Molecular orbital theory Molecular orbital Localized molecular orbitals Physics::Chemical Physics Slater-type orbital |
| Zdroj: | Computer Physics Communications. 13:11-15 |
| ISSN: | 0010-4655 |
| DOI: | 10.1016/0010-4655(77)90022-4 |
| Popis: | We describe in detail the evaluation of two-electron (1/ r 12 ) integrals for diatomic molecules for the case in which one orbital is a continuum function. The numerically oriented method employs a single center expansion of the bound molecular orbitals, which may be composed of either Slater or gaussian basis functions, around the origin of the Coulomb function. The accuracy and efficiency of the method is discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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