The dihydrogen-bonded complex XeH2-H2O

Authors
Lundell, J Pettersson, M
Citation
J. Lundell et M. Pettersson, The dihydrogen-bonded complex XeH2-H2O, PCCP PHYS C, 1(7), 1999, pp. 1691-1692
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
1
Issue
7
Year of publication
1999
Pages
1691 - 1692
Database
ISI
SICI code
1463-9076(19990401)1:7<1691:TDCX>2.0.ZU;2-U
Abstract
The monohydrate of xenon dihydride (XeH2) has been studied using ab initio molecular orbital theory. The XeH2-H2O complex was found to involve an unco nventional dihydrogen bond. The computational BSSE-corrected interaction en ergies at the MP2/6-311 + + G(2d,2p) and CCSD(T)/6-311 + + G(2d,2p)//MP2/6- 311 + + G(2d,2p) levels are -10.6 and -9.0 kJ mol(-1), respectively. The vi brational properties of the molecular subunits upon complexation are found to undergo large perturbations.