Theoretical studies of transition-metal hydrides. 4. Comparison of the transition-metal dihydride ions CrH/sub 2//sup +/ and MoH/sub 2//sup +/
The electronic an geometric structure of two transition-metal dihydride cations, CrH/sub 2//sup +/ and MoH/sub 2//sup +/, has been studied theoretically by using generalized valence bond and configuration interaction methods. MoH/sub 2//sup +/ is found to have two equally favorable geometries: R/sub e/ = 1.705 A, Theta/sub e/ = 64.6/sup 0/; R/sub e/ = 1.722 A, Theta/sub e/ = 112.3/sup 0/. These lead to bond energies of D/sub e/(HMo/sup +/-H) of 35.1 and 34.7 kcal/mol. respectively, compared with D/sub e/(Mo/sup +/-H) = 33.8 kcal/mol. CrH/sub 2//sup +/ leads to an open geometry with R/sub e/ - 1.635 A and Theta/sub e/ = 107.5/sup 0/. The bond energy is D/sub e/(HCr/sup +/-H = 19.4 kcal/mol compared with D/sub e/(Cr/sup +/-H) = 26.9 kcal/mol.
- Research Organization:
- California Institute of Technology, Pasadena
- OSTI ID:
- 5527794
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 91:17
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CHROMIUM HYDRIDES
ELECTRONIC STRUCTURE
MOLECULAR STRUCTURE
MOLYBDENUM HYDRIDES
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CATIONS
CONFIGURATION INTERACTION
MOLECULAR ORBITAL METHOD
THEORETICAL DATA
WAVE FUNCTIONS
CHARGED PARTICLES
CHROMIUM COMPOUNDS
DATA
DIMENSIONS
ENERGY
FUNCTIONS
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
IONS
LENGTH
MOLYBDENUM COMPOUNDS
NUMERICAL DATA
REFRACTORY METAL COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
400201* - Chemical & Physicochemical Properties