Zobrazeno 1 - 2
of 2
pro vyhledávání: '"José Antonio Mejías Romero"'
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 287:149-152
An ab initio model potential that can be used to substitute for the whole N2 molecule has been determined and used in Hartree-Fock SCF-MO molecular calculations of the N2 … HF complex. The results are compared with those obtained from all-electron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a59c222bfea38034f7e8c4e924e77031
https://doi.org/10.1016/0166-1280(93)87216-z
https://doi.org/10.1016/0166-1280(93)87216-z
Publikováno v:
The Journal of Chemical Physics. 99:1255-1261
A method for the determination of ab initio group model potentials within the Hartree–Fock framework is reported. The theoretical formulation is based on the core model potential approach and allows the replacement of a group by a polycenter model
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19d92bbd2a32bd32bdca49d2cde3224a
https://doi.org/10.1063/1.465369
https://doi.org/10.1063/1.465369