Simplified SCF calculations for sigma-bonded systems IV: Hydrogen bonding among second row atoms
| Autor: | Jerry M. Cantril, Herbert A. Pohl |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
Hydrogen bond
Chemistry Three-center two-electron bond Molecular orbital diagram Molecular orbital theory Electron Condensed Matter Physics Antibonding molecular orbital Atomic and Molecular Physics and Optics symbols.namesake Atomic orbital symbols Physical and Theoretical Chemistry Atomic physics Hamiltonian (quantum mechanics) |
| Zdroj: | International Journal of Quantum Chemistry. 5:165-178 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.560050718 |
| Popis: | Hydrogen bonding is examined among the various more electronegative atoms (N, O, F) using molecular orbital theory. The method employed focuses attention on the four bonding electrons. It uses a limited Hamiltonian paired with a restricted domain of atomic orbitals solved variationally with various integral approximations (RDAO-1 procedure). Hydrogen bonding energies, distances, and force constants are readily obtained which are in good agreement with experimental values where available. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Plný text