Heats of formation for CFn (n = 1-4), CFn+ (n = 1-4), and CFn- (n = 1-3)

Authors
Citation
A. Ricca, Heats of formation for CFn (n = 1-4), CFn+ (n = 1-4), and CFn- (n = 1-3), J PHYS CH A, 103(12), 1999, pp. 1876-1879
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
12
Year of publication
1999
Pages
1876 - 1879
Database
ISI
SICI code
1089-5639(19990325)103:12<1876:HOFFC(>2.0.ZU;2-3
Abstract
Accurate heats of formation are computed for CFn (n = 1-4), CFn+ (n = 1-4), and CFn- (n = 1-3). The geometries and vibrational frequencies are determi ned at the B3LYP level of theory. The energetics are determined at the CCSD (T) level of theory. Basis set limit values are obtained by extrapolation. In those cases where the CCSD(T) calculations become prohibitively large, t he basis set extrapolation is performed at the MP2 level. The temperature d ependence of the heat of Formation, heat capacity, and entropy are computed for the temperature range 300-4000 K and fit to a polynomial.