Theoretical studies of transition-metal hydrides. 4. Comparison of the transition-metal dihydride ions CrH/sub 2//sup +/ and MoH/sub 2//sup +/
Journal Article
·
· J. Phys. Chem.; (United States)
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), Journal Name: J. Phys. Chem.; (United States) Vol. 91:17; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CATIONS
CHARGED PARTICLES
CHROMIUM COMPOUNDS
CHROMIUM HYDRIDES
CONFIGURATION INTERACTION
DATA
DIMENSIONS
ELECTRONIC STRUCTURE
ENERGY
FUNCTIONS
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
IONS
LENGTH
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
MOLYBDENUM COMPOUNDS
MOLYBDENUM HYDRIDES
NUMERICAL DATA
REFRACTORY METAL COMPOUNDS
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS
WAVE FUNCTIONS
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CATIONS
CHARGED PARTICLES
CHROMIUM COMPOUNDS
CHROMIUM HYDRIDES
CONFIGURATION INTERACTION
DATA
DIMENSIONS
ELECTRONIC STRUCTURE
ENERGY
FUNCTIONS
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
IONS
LENGTH
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
MOLYBDENUM COMPOUNDS
MOLYBDENUM HYDRIDES
NUMERICAL DATA
REFRACTORY METAL COMPOUNDS
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS
WAVE FUNCTIONS