Theoretical characterization of the F2O3 molecule by coupled-cluster methods

Journal of Physical Chemistry A

Volumn 114, Issue 37, 2010, Pages 10197-10201

  Huang, Ming Ju ^a   Watts, John D ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CCSD; COUPLED-CLUSTER CALCULATIONS; COUPLED-CLUSTER METHODS; ENERGIES OF FORMATION; HARMONIC VIBRATIONAL FREQUENCIES; LOCAL MINIMUMS; NON-ITERATIVE; PERTURBATION THEORY; SECOND ORDERS; STANDARD ENTHALPY; TRIPLE EXCITATION; UNSYMMETRICAL STRUCTURE;

BOND LENGTH; PERTURBATION TECHNIQUES;

DENSITY FUNCTIONAL THEORY;

MAGNETITE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS;

FERROSOFERRIC OXIDE; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; QUANTUM THEORY; THERMODYNAMICS;

EID: 77956790283     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp101106n     Document Type: Article

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