Heats of formation of GaCl3 and its fragments

Authors
Bauschlicher, CW
Citation
Cw. Bauschlicher, Heats of formation of GaCl3 and its fragments, J PHYS CH A, 102(50), 1998, pp. 10424-10429
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
102
Issue
50
Year of publication
1998
Pages
10424 - 10429
Database
ISI
SICI code
1089-5639(199812)102:50<10424:HOFOGA>2.0.ZU;2-T
Abstract
The heats of formation of GaCl3 and its fragments are computed. The geometr ies and frequencies are obtained at the B3LYP level. The CCSD(T) approach i s used to solve the correlation problem. The effect of Ga 3d correlation is studied and found to affect the bond energies by up to 1 kcal/mol. Both ba sis set extrapolation and bond functions are considered as ways to approach the basis set limit. Spin-orbit and scalar relativistic effects are also c onsidered.