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Self-consistent-field – Hartree–Fock method with finite nuclear mass corrections.
- Source :
-
Theoretical Chemistry Accounts: Theory, Computation, & Modeling . Dec2003, Vol. 110 Issue 6, p367-370. 4p. - Publication Year :
- 2003
-
Abstract
- We have upgraded a Self-consistent-field – Hartree–Fock routine to include a finite nuclear mass correction for molecules developed in our laboratory. The new routine can handle isotopomers without calculating any nuclear kinetic energy matrix element. Tests on H2, LiH, HF, F2, and H2O isotopomers indicate the equivalence of our correction to the standard diagonal adiabatic correction. A further original application to C2H6 illustrates the usefulness of the method for polyatomic molecules. The resulting molecular orbitals carry the nuclear mass signature, exemplified with Koopmans’ ionization potentials. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 1432881X
- Volume :
- 110
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 16984267
- Full Text :
- https://doi.org/10. 1007/s00214-003-0489-4