Heats of formation for CnFm, CnFm+, CHFm, and CHFm+

Authors
Bauschlicher, CW Ricca, A
Citation
Cw. Bauschlicher et A. Ricca, Heats of formation for CnFm, CnFm+, CHFm, and CHFm+, J PHYS CH A, 104(19), 2000, pp. 4581-4585
Citations number
33
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
104
Issue
19
Year of publication
2000
Pages
4581 - 4585
Database
ISI
SICI code
1089-5639(20000518)104:19<4581:HOFFCC>2.0.ZU;2-F
Abstract
Heats of formation for CnFm, CnFm+, CHFm, and CHFm+ compounds are computed at the G3MP2 level. Calibration calculations are presented for C2F2, C2F, C HF, and CHF2. The results of these calibration calculations, in conjunction with the results of previous high-level calculations, show that the G3MP2 approach is accurate to +/-2 kcal/mol for these systems. The trends in bond energies are discussed.