Potential energy curves and electronic structure of 3d transition metal hydrides and their cations

Journal of Chemical Physics

Volumn 129, Issue 21, 2008, Pages

  Goel, Satyender ^a   Masunov, Artëm E ^a  

^a UNIVERSITY OF CENTRAL FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COPPER; DATA STRUCTURES; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FORECASTING; HYDRIDES; HYDROGEN; IONIZATION; IONIZATION OF GASES; IONIZATION POTENTIAL; METAL ANALYSIS; POPULATION STATISTICS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SCANDIUM; TRANSITION METAL COMPOUNDS; TRANSITION METALS; WAVE FUNCTIONS;

BOND DISSOCIATIONS; CHEMICAL BONDINGS; CONVENTIONAL SCHEMES; CORRELATION FUNCTIONALS; DENSITY FUNCTIONAL THEORY METHODS; DISSOCIATION ENERGIES; ENERGY VALUES; EXPERIMENTAL DATUMS; HIGH SPINS; NATURAL BOND ORBITALS; NATURAL ORBITALS; NBO ANALYSIS; POLARIZED ELECTRONS; POPULATION ANALYSIS; POTENTIAL ENERGY CURVES; PREDICTED VALUES; SCF CONVERGENCES; SELF-CONSISTENT FIELDS; SINGLET STATES; SPIN CONTAMINATIONS; SPIN STATES; STABILITY ANALYSES; WAVE FUNCTION THEORIES;

SPIN DYNAMICS;

EID: 57349151129     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2996347     Document Type: Article

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