Developments in multicenter molecular integrals over STOs using expansions in spherical harmonics
The strategy of using expansions in spherical harmonics of displaced Slater‐type orbitals for the evaluation of multicenter molecular integrals is reviewed and projected. Our Löwdin α–function method is augmented by computer algebra and C, E, and F matrices with rational elements. This permits exact...
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| Veröffentlicht in: | International journal of quantum chemistry 1994-09, Vol.51 (6), p.417-423 |
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| container_end_page | 423 |
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| container_issue | 6 |
| container_start_page | 417 |
| container_title | International journal of quantum chemistry |
| container_volume | 51 |
| creator | Jones, Herbert W. |
| description | The strategy of using expansions in spherical harmonics of displaced Slater‐type orbitals for the evaluation of multicenter molecular integrals is reviewed and projected. Our Löwdin α–function method is augmented by computer algebra and C, E, and F matrices with rational elements. This permits exact evaluations of each term in an infinite sum using a commercial computer algebra program to investigate the three‐center nuclear attraction integral. Each term (harmonic potential) is important for proposed use in numerical evaluations of multicenter integrals. © 1994 John Wiley & Sons, Inc. |
| doi_str_mv | 10.1002/qua.560510609 |
| format | Article |
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J. Quantum Chem</addtitle><date>1994-09-05</date><risdate>1994</risdate><volume>51</volume><issue>6</issue><spage>417</spage><epage>423</epage><pages>417-423</pages><issn>0020-7608</issn><eissn>1097-461X</eissn><coden>IJQCB2</coden><abstract>The strategy of using expansions in spherical harmonics of displaced Slater‐type orbitals for the evaluation of multicenter molecular integrals is reviewed and projected. Our Löwdin α–function method is augmented by computer algebra and C, E, and F matrices with rational elements. This permits exact evaluations of each term in an infinite sum using a commercial computer algebra program to investigate the three‐center nuclear attraction integral. Each term (harmonic potential) is important for proposed use in numerical evaluations of multicenter integrals. © 1994 John Wiley & Sons, Inc.</abstract><cop>New York</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/qua.560510609</doi><tpages>7</tpages></addata></record> |
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| ispartof | International journal of quantum chemistry, 1994-09, Vol.51 (6), p.417-423 |
| issn | 0020-7608 1097-461X |
| language | eng |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| title | Developments in multicenter molecular integrals over STOs using expansions in spherical harmonics |
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