Ítem
|
Salvador Sedano, Pedro
Duran i Portas, Miquel Fradera i Llinàs, Xavier |
|
| 2002 | |
| A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations | |
| application/pdf | |
| Salvador, P., Duran, M., i Fradera, X. (2002). A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components. Journal of Chemical Physics, 116 (15), 6443-6457. Recuperat 23 març 2011,a http://link.aip.org/link/doi/10.1063/1.1463439 | |
|
0021-9606 (versió paper) 1089-7690 (versió electrònica) |
|
| http://hdl.handle.net/10256/3293 | |
| eng | |
| American Institute of Physics | |
|
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1463439 Articles publicats (D-Q) |
|
| © Journal of Chemical Physics, 2002, vol. 116, núm. 15, p. 6443-6457 | |
| Tots els drets reservats | |
|
Anàlisi d’error (Matemàtica)
Enllaços d’hidrogen Funcional de densitat, Teoria del Sistemes hamiltonians Density functionals Error analysis (Mathematics) Hamiltonian systems Hydrogen bonding Electrons -- Distribució Electron distribution |
|
| A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
