ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
The Gaussian-1 theoretical procedure is extended and tested on compounds containing second-row atoms (Na–Cl). This is a composite procedure based on ab initio molecular orbital theory, utilizing large basis sets (including diffuse-sp, double-d, and f-polarization functions) and treating electron correlation by Møller–Plesset perturbation theory and by quadratic configuration interaction. Total atomization energies for a set of 24 species agree with accurate experimental data to an accuracy of better than 3 kcal/mol in most cases, SO2 being the notable exception. Similar agreement is achieved for ionization energies, electron affinities, and proton affinities. The method is used to assess experimental data for a number of other compounds having less accurate atomization energies.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.458892
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