The use of unsymmetrical one-range addition theorems of Slater type orbitals for the calculation of intermolecular Coulomb interaction energy
| Autor: | I.I. Guseinov, B.A. Mamedov |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Chemistry
Nuclear Theory Hartree–Fock method General Physics and Astronomy Unrestricted Hartree–Fock Slater-type orbital Linear combination of atomic orbitals Quantum mechanics Slater–Condon rules Physics::Atomic and Molecular Clusters Molecular orbital Complete active space Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Basis set |
| Zdroj: | Chemical Physics Letters. 501:594-597 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2010.11.054 |
| Popis: | The formulae at Hartree–Fock level are derived for the energy of Coulomb interaction between molecules containing any number of closed and open shells. These formulae are expressed in terms of linear combination coefficients of molecular orbitals and multicenter integrals of Slater type orbitals and interaction potentials produced by the charges of the molecules. As an example of application, by the use of unsymmetrical one-range addition theorems of Slater type orbitals the Hartree–Fock–Roothaan calculations have been performed for the energy of interaction produced by the ground states of two molecules H 2 O . |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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