Jump to Content
Your Recent History
View Cart
LOG IN or SELECT A PURCHASE OPTION:
J. Chem. Phys. 88, 2547 (1988); http://dx.doi.org/10.1063/1.454033 (7 pages)
A multicenter numerical integration scheme for polyatomic molecules
(Received 18 September 1987; accepted 6 November 1987)
Alerts
Alert Me When Cited
Alert Me When Corrected
Tools
Download Citation
Add to MyScitation
Permissions / Reprints
Blog This Article
Print-Friendly
Research Toolkit
Share
Email Abstract
Connotea
CiteULike
del.icio.us
BibSonomy
Tweet this Article
Add to FacebookWe propose a simple scheme for decomposition of molecular functions into single‐center components. The problem of three‐dimensional integration in molecular systems thus reduces to a sum of one‐center, atomic‐like integrations which are treated using standard numerical techniques in spherical polar coordinates. The resulting method is tested on representative diatomic and polyatomic systems for which we obtain five‐ or six‐figure accuracy using a few thousand integration points per atom.
KEYWORDS and PACS
ARTICLE DATA
Digital Object Identifier
PUBLICATION DATA
For access to fully linked references, you need to log in.
-
A. D. Becke, Ph.D. dissertation, McMaster University, Hamilton, Canada (1981)
J. Chem. Phys. 76, 6037 (1982JCPSA6000076000012006037000001)
78, 4787 (1983JCPSA6000078000007004787000002).
A. D. Becke, Phys. Rev. A 33, 2786 (1986).
A. D. Becke, J. Chem. Phys. 84, 4524 (1986JCPSA6000084000008004524000001).
K. Lee, J. Callaway, and S. Dhar, Phys. Rev. B 30, 1724 (1984)
S. Dhar, A. Ziegler, D. G. Kanhere, and J. Callaway, J. Chem. Phys. 82, 868 (1985JCPSA6000082000002000868000001).
B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396, 4993 (1979JCPSA6000071000008003396000001).
For access to citing articles, you need to log in.
This Publication
Scitation
SPIN
Google Scholar
PubMed