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Gaussian‐1 theory of molecular energies for second‐row compounds
- Source :
- The Journal of Chemical Physics. 93:2537-2545
- Publication Year :
- 1990
- Publisher :
- AIP Publishing, 1990.
-
Abstract
- 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 Mo/ller–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.
- Subjects :
- Quantum chemistry composite methods
Electronic correlation
Ab initio quantum chemistry methods
Chemistry
Gaussian orbital
Ab initio
General Physics and Astronomy
Quadratic configuration interaction
Molecular orbital theory
Electronic structure
Physical and Theoretical Chemistry
Atomic physics
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 93
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi...........0275375950ca756b382f2b71dee77d29