Authors
Citation
A. Ricca, Accurate D-0 value for NF+, CHEM P LETT, 300(1-2), 1999, pp. 80-84
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614
→ ACNP
Volume
300
Issue
1-2
Year of publication
1999
Pages
80 - 84
Database
ISI
SICI code
0009-2614(19990129)300:1-2<80:ADVFN>2.0.ZU;2-O
Abstract
An accurate D-0 value is computed for NF+ using the RCCSD(T) approach. The
value is refined by extrapolation to the basis set limit and by accounting
for core-valence correlation and spin-orbit effects, The best estimate for
the dissociation energy (D-0) at 0 K is 127.61 +/- 1.0 kcal/mol and for the
dissociation energy (D-0) at 298 K is 128.79 +/- 1.0 kcal/mol. (C) 1999 El
sevier Science B.V. All rights reserved.