Valence bond diatomics-in-molecules method. II. Application to the valence states of FH/sub 2/)/sup a/

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

OSTI ID:5988436

Faist, M B; Muckerman, J T

Explicit methods are given for setting up the matrices involved in the projector approach of the preceding paper to the diatomics-in-molecules (DIM) method for obtaining potential energy surfaces. Application is made to the 14 spin--orbit surfaces of the FH/sub 2/ system produced from the consideration of only the valence electrons on the atoms and ''ionic--covalent'' coupling in the HF diatomic fragment. This FH/sub 2/ example contains an illustration of each type of complication one could encounter in the use of the DIM method as a semiempirical technique. Plots of the ground state spin--orbit FH/sub 2/ surface are given along C/sub infinityv/ ''abstraction'', C/sub 2v/, C/sub s/, and C/sub infinityv/ ''exchange'' cuts, as well as reactant to product correlation energy diagrams produced from vertical cuts along minimum energy pathways of these symmetries. Comparison is made to existing information whenever possible.

• Research Organization: Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973
• OSTI ID: 5988436
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 71:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ENERGY
FLUORINE COMPOUNDS
HALOGEN COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
MATRICES
POTENTIAL ENERGY
SURFACES
VALENCE