Skip to main content
Article
Heats of Formation for Third-Period Hydrides: Test of an Extended Basis Set
Journal of Physical Chemistry (1987)
  • Mark S. Gordon
  • John Heitzinger
Abstract

The extended basis set developed by McLean and Chandler for third-period atoms is combined with the -311G hydrogen basis and augmented by polarization functions to predict the heats of formation of third-period hydrides at the full MP4 computational level. The calculated heats of formation are at least as accurate as those predicted for second-row hydrides by using MP4/6-311G(d,p) wave functions, with a root mean square error of approximately 4 kcaljmol.

Disciplines
Publication Date
April, 1987
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemsitry 91 (1987): 2353, doi:10.1021/j100293a030. Copyright 1987 American Chemical Society.
Citation Information
Mark S. Gordon and John Heitzinger. "Heats of Formation for Third-Period Hydrides: Test of an Extended Basis Set" Journal of Physical Chemistry Vol. 91 Iss. 9 (1987)
Available at: http://works.bepress.com/mark_gordon/59/