Theoretical studies of transition-metal hydrides. 1. Bond energies for MH/sup +/ with M = Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn

Journal Article · Wed Feb 19 00:00:00 EST 1986 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00264a004· OSTI ID:5816370

Schilling, J B; Goddard, III, W A; Beauchamp, J L

Consistent ab initio calculations (generalized valence bond plus configuration interaction are presented for the 11 molecules MH/sup +/ with M = Ca through Zn. The ground-state symmetry, bond distance, vibration frequency, and bond energy are reported. The character of the wave function is used to analyze the bond energy and to rationalize the ground-state symmetry and spectroscopic properties. Excellent agreement (average error = 3.5 kcal) is found with recent experimental bond energies. 15 references, 2 figures, 3 tables.

• Research Organization: California Institute of Technology, Pasadena
• OSTI ID: 5816370
• Journal Information: J. Am. Chem. Soc.; (United States), Vol. 108:4
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CALCIUM HYDRIDES
BINDING ENERGY
BOND LENGTHS
EIGENFREQUENCY
GROUND STATES
SYMMETRY
CHROMIUM HYDRIDES
COBALT HYDRIDES
COPPER HYDRIDES
IRON HYDRIDES
MANGANESE HYDRIDES
NICKEL HYDRIDES
SCANDIUM HYDRIDES
TITANIUM HYDRIDES
VANADIUM HYDRIDES
ZINC HYDRIDES
CONFIGURATION INTERACTION
MOLECULAR STRUCTURE
QUANTUM MECHANICS
THEORETICAL DATA
VIBRATIONAL STATES
ALKALINE EARTH METAL COMPOUNDS
CALCIUM COMPOUNDS
CHROMIUM COMPOUNDS
COBALT COMPOUNDS
COPPER COMPOUNDS
DATA
DIMENSIONS
ENERGY
ENERGY LEVELS
EXCITED STATES
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
IRON COMPOUNDS
LENGTH
MANGANESE COMPOUNDS
MECHANICS
NICKEL COMPOUNDS
NUMERICAL DATA
SCANDIUM COMPOUNDS
TITANIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
VANADIUM COMPOUNDS
ZINC COMPOUNDS
400201* - Chemical & Physicochemical Properties