Accurate indium bond energies

Citation
Cw. Bauschlicher, Accurate indium bond energies, J PHYS CH A, 103(32), 1999, pp. 6429-6432
Citations number
39
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
32
Year of publication
1999
Pages
6429 - 6432
Database
ISI
SICI code
1089-5639(19990812)103:32<6429:AIBE>2.0.ZU;2-7
Abstract
InXn atomization energies are computed for n = 1-3 and X = H, Cl, and CH3. The geometries and frequencies are determined using density functional theo ry. The atomization energies are computed at the coupled cluster level of t heory. The complete basis set limit is obtained by extrapolation. The scala r relativistic effect is computed using the Douglas-Kroll approach. While t he heats of formation for InH, InCl, and InCl3 are in good agreement with e xperiment, the current results show that the experimental value for In(CH3) (3) must be wrong.