Expansion of atomic orbital products in terms of a complete function set
An alternative method for the evaluation of matrix elements required in an LCAO-SCF calculation is presented. It is based on the use of solutions of the Helmholtz equation within a spherical domain for expanding charge distributions with boundary conditions devised to make the electrostatic-potentia...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00405744_v88_n2_p147_Perez |
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todo:paper_00405744_v88_n2_p147_Perez2023-10-03T14:51:00Z Expansion of atomic orbital products in terms of a complete function set Pérez, J.E. Cuenya, H.H. Contreras, R.H. Ortiz, F.S. Grinberg, H. de Ruiz Azúa, M.C. Giribet, C.G. Atomic orbitals Bielectronic integrals Helmholtz equation LCAO-SCF An alternative method for the evaluation of matrix elements required in an LCAO-SCF calculation is presented. It is based on the use of solutions of the Helmholtz equation within a spherical domain for expanding charge distributions with boundary conditions devised to make the electrostatic-potential integral particularly simple. This method allows the systematic evaluation of bielectronic integrals to be performed for any type of atomic orbitals. © 1994 Springer-Verlag. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Grinberg, H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:de Ruiz Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00405744_v88_n2_p147_Perez |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Atomic orbitals Bielectronic integrals Helmholtz equation LCAO-SCF |
| spellingShingle |
Atomic orbitals Bielectronic integrals Helmholtz equation LCAO-SCF Pérez, J.E. Cuenya, H.H. Contreras, R.H. Ortiz, F.S. Grinberg, H. de Ruiz Azúa, M.C. Giribet, C.G. Expansion of atomic orbital products in terms of a complete function set |
| topic_facet |
Atomic orbitals Bielectronic integrals Helmholtz equation LCAO-SCF |
| description |
An alternative method for the evaluation of matrix elements required in an LCAO-SCF calculation is presented. It is based on the use of solutions of the Helmholtz equation within a spherical domain for expanding charge distributions with boundary conditions devised to make the electrostatic-potential integral particularly simple. This method allows the systematic evaluation of bielectronic integrals to be performed for any type of atomic orbitals. © 1994 Springer-Verlag. |
| format |
JOUR |
| author |
Pérez, J.E. Cuenya, H.H. Contreras, R.H. Ortiz, F.S. Grinberg, H. de Ruiz Azúa, M.C. Giribet, C.G. |
| author_facet |
Pérez, J.E. Cuenya, H.H. Contreras, R.H. Ortiz, F.S. Grinberg, H. de Ruiz Azúa, M.C. Giribet, C.G. |
| author_sort |
Pérez, J.E. |
| title |
Expansion of atomic orbital products in terms of a complete function set |
| title_short |
Expansion of atomic orbital products in terms of a complete function set |
| title_full |
Expansion of atomic orbital products in terms of a complete function set |
| title_fullStr |
Expansion of atomic orbital products in terms of a complete function set |
| title_full_unstemmed |
Expansion of atomic orbital products in terms of a complete function set |
| title_sort |
expansion of atomic orbital products in terms of a complete function set |
| url |
http://hdl.handle.net/20.500.12110/paper_00405744_v88_n2_p147_Perez |
| work_keys_str_mv |
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1807316201726017536 |