THE DIAGONAL BORN-OPPENHEIMER CORRECTION FOR HE-2(-2() AND F+H)

Authors
IOANNOU AG AMOS RD HANDY NC
Citation
Ag. Ioannou et al., THE DIAGONAL BORN-OPPENHEIMER CORRECTION FOR HE-2(-2() AND F+H), Chemical physics letters, 251(1-2), 1996, pp. 52-58
Citations number
21
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
251
Issue
1-2
Year of publication
1996
Pages
52 - 58
Database
ISI
SICI code
0009-2614(1996)251:1-2<52:TDBCFH>2.0.ZU;2-#
Abstract
An unrestricted Hartree-Fock evaluation of the diagonal. Born-Oppenhei mer correction is reported. The correction is calculated for He-2(+) a nd F + H-2 --> FH + H. For He-2(+) it is found that on addition of the correction the mean deviation of the best theoretical transition ener gies is increased (when compared with experiment) by the same order of magnitude (0.04 cm(-1)) as the value of the previous mean deviation. The correction increases the barrier height for the F + H-2 reaction b y 0.04 kcal mol(-1).