Heats of formation for GeHn (n=1-4) and Ge2Hn (n=1-6)

Authors
Ricca, A Bauschlicher, CW
Citation
A. Ricca et Cw. Bauschlicher, Heats of formation for GeHn (n=1-4) and Ge2Hn (n=1-6), J PHYS CH A, 103(50), 1999, pp. 11121-11125
Citations number
36
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
50
Year of publication
1999
Pages
11121 - 11125
Database
ISI
SICI code
1089-5639(199912)103:50<11121:HOFFG(>2.0.ZU;2-C
Abstract
Heats of formation, accurate to 2 kcal/mol or better, have been computed fo r GeHn (n = 1-4) and Ge2Hn (n = 1-6). The effects of basis set saturation, Ge 3d correlation, spin-orbit, and scalar relativity have been accounted fo r. The results show that the experimental heats of formation of GeH4 and Ge 2H6 are likely in error by up to 4 and 9 kcal/mol, respectively. However, f or individual bond energies, the computed results agree with some experimen tal determinations.