MTX. cap alpha. /sub R/ method. III. A study of the ground states of H/sub 2/, LiH, and NaH

Journal Article · Mon Oct 01 04:00:00 EDT 1979 · J. Chem. Phys.; (United States)

OSTI ID:5880465

McAdon, M H; Konowalow, D D

Potential energy curves for H/sub 2/, LiH, and NaH are calculated with both the standard MSX..cap alpha.. method and the newly developed MTX..cap alpha../sub R/ method. Many calculated results for LiH and NaH depend sensitively on the ratio of the muffin-tin atomic sphere radii. This parameter is optimized variationally, and the optimized potential curves for both LiH and NaH are in qualitative and semiquantitative agreement with experiment. Previously, the MTX..cap alpha../sub R/ method was found to be superior to the standard MSX..cap alpha.. method in the calculation of potential curves for Li/sub 2/, Na/sub 2/, and NaLi. For H/sub 2/, LiH, and NaH, the two methods yield potential curves of similar quality. The muffin-tin potential curves for LiH are comparable to one obtained from an overlapping spheres calculation but are superior to those obtained in LCAO--SCF--X..cap alpha.. calculations which avoid the muffin-tin approximation.

• Research Organization: State University of New York at Binghamton, Binghamton, New York 13901
• OSTI ID: 5880465
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 71:7; 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
ALKALI METAL COMPOUNDS
CRYOGENIC FLUIDS
ELEMENTS
ENERGY LEVELS
FLUIDS
GROUND STATES
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
MUFFIN-TIN POTENTIAL
NONMETALS
POTENTIALS
SODIUM COMPOUNDS
SODIUM HYDRIDES