THE DISSOCIATION-ENERGIES OF ALH2 AND ALAR

Authors
PARTRIDGE H BAUSCHLICHER CW VISSCHER L
Citation
H. Partridge et al., THE DISSOCIATION-ENERGIES OF ALH2 AND ALAR, Chemical physics letters, 246(1-2), 1995, pp. 33-39
Citations number
24
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
246
Issue
1-2
Year of publication
1995
Pages
33 - 39
Database
ISI
SICI code
0009-2614(1995)246:1-2<33:TDOAAA>2.0.ZU;2-C
Abstract
The D-0 values for AlH2 and AlAr are computed using the coupled cluste r approach in conjunction with large basis sets. Basis set superpositi on and spin-orbit effects are accounted for, as they are significant d ue to the small binding energy. The computed dissociation energy (D-0) for AlAr is 114 cm(-1), which is 93% of the experimental value (122.4 cm(-1)). Our best estimate for the Al-H-2 binding energy is 38+/-26 c m(-1).