Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer-Gwinn approximations

Journal of Chemical Physics

Volumn 125, Issue 8, 2006, Pages

  Ellingson, Benjamin A ^d   Lynch, Vanessa Audette ^d   Mielke, Steven L ^a   Truhlar, Donald G ^b,c  

^a NORTHWESTERN UNIVERSITY   (United States)

^b University of Minnesota   (United States)

^c UNIVERSITY OF MINNESOTA   (United States)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

BOND TORSIONAL MODES; PARTITION FUNCTIONS; PITZER-GWINN APPROXIMATIONS;

APPROXIMATION THEORY; FUNCTION EVALUATION; HYDROGEN PEROXIDE; STATISTICAL METHODS; SUBSTITUTION REACTIONS;

QUANTUM THEORY;

EID: 33748279626     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2219441     Document Type: Article

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57. See EPAPS Document No. E-JCPSA6-125-004628 for 63 pages of supplementary information including partition functions and isotope ratios for all isotopomers studied using both the C and R scheme moments of inertia, a specification of the C scheme, and a discussion of the MFG ZPE correction method. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).