Heats of formation for POn and POnH (n=1-3)

Authors
Bauschlicher, CW
Citation
Cw. Bauschlicher, Heats of formation for POn and POnH (n=1-3), J PHYS CH A, 103(50), 1999, pp. 11126-11129
Citations number
38
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
11126 - 11129
Database
ISI
SICI code
1089-5639(199912)103:50<11126:HOFFPA>2.0.ZU;2-2
Abstract
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. Spin-or bit and core-valence effects are accounted for.