Potential energy surfaces for Nb + H sub 2 reaction

Journal Article · Thu Jun 01 04:00:00 EDT 1989 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100348a021· OSTI ID:6823297

Balasubramanian, K; Ravimohan, C ^[1]

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1. Arizona State Univ., Tempe (USA)

Complete active space MCSCF (CASSCF) followed by multireference singles and doubles CI (MRSDCI) calculations are carried out on 12 potential energy surfaces of Nb + H{sub 2} arising from {sup 6}D, {sup 4}F, and {sup 2}G states of the niobium atom. The geometries and energy separations of the bent minima and linear points in the potential energy surfaces of these electronic states of NbH{sub 2} are calculated. The ground electronic state of NbH{sub 2} was found to be of {sup 4}B{sub 1} symmetry with a bent equilibrium geometry (r{sub e} = 1.76 {angstrom}, {theta}{sub e} = 127{degree}). There are nine electronic states with bent minima, nine linear electronic states, and five saddle points among the calculated NbH{sub 2} surfaces. It is found that the niobium atom in the {sup 6}D ground state has to surmount a large barrier for the insertion into the H{sub 2} bond while the low-lying excited {sup 4}F and {sup 2}G states of the niobium atom insert almost spontaneously into the H{sub 2} bond.

• OSTI ID: 6823297
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 93:11; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104 -- Metals & Alloys-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
DATA
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
INFORMATION
METALS
NIOBIUM
NIOBIUM COMPOUNDS
NIOBIUM HYDRIDES
NONMETALS
NUMERICAL DATA
POTENTIAL ENERGY
POTENTIALS
REFRACTORY METAL COMPOUNDS
SURFACE POTENTIAL
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS