High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of nickel carbide (NiC) and its cation (NiC+)

Journal of Chemical Physics

Volumn 133, Issue 11, 2010, Pages

  Lau, Kai Chung ^a   Chang, Yih Chung ^b   Shi, Xiaoyu ^b   Ng, C Y ^b  

^a CITY UNIVERSITY OF HONG KONG   (Hong Kong)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

3D TRANSITION METALS; AB INITIO PREDICTION; BOND DISSOCIATION ENERGIES; CBS METHOD; CCSD; COMPLETE BASIS SET LIMIT; CORRECTION TERMS; COUPLED CLUSTERS; DAVIDSON; ELECTRONIC CORRELATION; EXPERIMENTAL DETERMINATION; EXPERIMENTAL VALUES; HEATS OF FORMATION; HIGH ORDER CORRELATION; IONIZATION ENERGIES; MULTI REFERENCE CONFIGURATION INTERACTIONS; NICKEL CARBIDE; QUADRUPLE EXCITATIONS; RELATIVISTIC EFFECTS; SCALAR-RELATIVISTIC EFFECTS; SPIN-ORBIT COUPLINGS; THEORETICAL INVESTIGATIONS; THERMOCHEMICAL PROPERTIES; Z LEVEL; ZERO-POINT VIBRATIONAL ENERGIES;

CARBIDES; DISSOCIATION; FORECASTING; GROUND STATE; HOLMIUM; IONIZATION; LITHIUM COMPOUNDS; PARTICLE DETECTORS; TRANSITION METALS;

ELECTRIC CIRCUIT BREAKERS;

CARBON; NICKEL; NICKEL CARBIDE;

ARTICLE; CHEMISTRY; HEAT; QUANTUM THEORY; THERMODYNAMICS; VIBRATION;

CARBON; HOT TEMPERATURE; NICKEL; QUANTUM THEORY; THERMODYNAMICS; VIBRATION;

EID: 77956978345     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3479759     Document Type: Article

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