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Bethe–Salpeter correlation energies of atoms and molecules.
- Source :
- Journal of Chemical Physics; 10/14/2018, Vol. 149 Issue 14, pN.PAG-N.PAG, 9p, 2 Diagrams, 4 Charts
- Publication Year :
- 2018
-
Abstract
- A variety of approaches are presented for the computation of atomic and molecular correlation energies based on the Bethe–Salpeter equation in the framework of the adiabatic-connection fluctuation–dissipation theorem. The performance of the approaches is assessed by computing the total energies of the atoms H—Ne and the atomization energies of the high-accuracy extrapolated ab initio thermochemistry set of small molecules as well as by determining the bond lengths and harmonic vibrational frequencies of the metal monoxides MO with M=Ca—Zn. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 149
- Issue :
- 14
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 132368172
- Full Text :
- https://doi.org/10.1063/1.5047030