Comparison of the electric moments obtained from finite basis set and finite-difference Hartree-Fock calculations for diatomic molecules
Journal Article
·
· Physical Review A
A comparison is made of the accuracy with which the electric moments {mu}, {Theta}, {Omega}, and {Phi} can be calculated by using the finite basis set approach (the algebraic approximation) and finite-difference method in calculations employing the Hartree-Fock model for the ground states of 16 diatomic molecules at their experimental equilibrium geometries. Specifically, the 2{sup n}-pole moments n=1,2,3,4, for the N{sub 2}, CO, BF, CN{sup -}, NO{sup +}, BeF, BO, CN, N{sub 2}{sup +}, AlF, GaF, InF, TlF, MgF, CaF, and SrF molecules are determined using basis sets and grids that have been employed in previous studies of the Hartree-Fock energy.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40206014
- Journal Information:
- Physical Review A, Vol. 62, Issue 6; Other Information: DOI: 10.1103/PhysRevA.62.062503; Othernumber: PLRAAN000062000006062503000001; 099011PRA; PBD: Dec 2000; ISSN 1050-2947
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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