Effect of proton motion on molecular properties in the BrH center dot center dot center dot NH3 complex

Authors
Aicken, AM Buckingham, AD Tantirungrotechai, Y
Citation
Am. Aicken et al., Effect of proton motion on molecular properties in the BrH center dot center dot center dot NH3 complex, MOLEC PHYS, 97(1-2), 1999, pp. 167-176
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
97
Issue
1-2
Year of publication
1999
Pages
167 - 176
Database
ISI
SICI code
0026-8976(19990710)97:1-2<167:EOPMOM>2.0.ZU;2-G
Abstract
The nuclear magnetic shielding, electric dipole moment and electric field g radient at the nuclei were studied by ab initio computations as a function of the one-dimensional proton transfer coordinate in BrH ... NH3. The prope rties are vibrationally averaged along this reaction coordinate for BrH ... NH3 and BrD ... NH3. The effect of a matrix has been approximated, as in p revious calculations, by surrounding BrH ... NH3 with three argon atoms.