Rapid estimation of zero-point energies of molecules using Hartree-Fock atomic partial charges

Journal of Physical Chemistry A

Volumn 107, Issue 11, 2003, Pages 1833-1839

  Ruzsinszky, Adrienn ^a   Kristyán, Sándor ^b   Margitfalvi, József L ^b   Csonka, Gábor I ^a  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARBON; ELECTRON ENERGY LEVELS; ESTIMATION; FLUORINE; HYDROGEN; MOLECULAR VIBRATIONS; MOLECULES; NITROGEN; OXYGEN; STATISTICAL METHODS; STOICHIOMETRY;

HARTREE-FOCK ATOMIC PARTIAL CHARGES; MOLECULAR STOICHIOMETRY; RAPID ESTIMATION OF ZERO POINT ENERGIES FROM ATOMIC PARTIAL CHARGES; ZERO POINT ENERGY;

MOLECULAR STRUCTURE;

EID: 0037724034     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027144f     Document Type: Article

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