MCSCF pseudopotential calculations for the alkali hydrides and their anions

Journal Article · Wed Apr 01 04:00:00 EST 1981 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.441579· OSTI ID:6535793

Stevens, W J; Karo, A M; Hiskes, J R

Multiconfiguration self-consistent-field calculations have been carried out on the X /sup 1/S/sup +/ and a /sup 3/S/sup +/ states of LiH, NaH, KH, RbH, and CsH, and on the X /sup 2/S/sup +/ states of their respective anions. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, resulting in simple two- and three-electron calculations. Comparisons of the neutral potential curves with experiment and other ab initio calculations (where available) show very good agreement. The agreement with ab initio calculations on LiH/sup -/ and NaH/sup -/ is also very good. Adiabatic electron affinities have been calculated for LiH (0.293 ev), NaH (0.316 eV), KH (0.437 eV), RbH (0.422 eV), and CsH (0.438 eV).

• Research Organization: Molecular Spectroscopy Division, National Bureau of Standards, Washington, D.C. 20234
• OSTI ID: 6535793
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 74:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
AFFINITY
ALKALI METAL COMPOUNDS
ANIONS
CESIUM COMPOUNDS
CESIUM HYDRIDES
CHARGED PARTICLES
ELECTRONEGATIVITY
ELECTRONIC STRUCTURE
HYDRIDES
HYDROGEN COMPOUNDS
IONS
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
POTASSIUM COMPOUNDS
POTASSIUM HYDRIDES
RUBIDIUM COMPOUNDS
RUBIDIUM HYDRIDES
SELF-CONSISTENT FIELD
SODIUM COMPOUNDS
SODIUM HYDRIDES