Published February 17, 2009
| Version v1
Journal article
Resolutions of the Coulomb operator: II. The Laguerre generator
Creators
- 1. Research School of Chemistry, Australian National University, Science Road, Canberra ACT 0200 (Australia)
Description
We discuss a resolution of the Coulomb operator, r12-1=|φi><φi|, into a one-particle basis. We show that the Laguerre polynomials generate a resolution with attractive computational properties and we apply it to the calculation of Coulomb and exchange energies in hydrogenic ions, the H2 molecule, and the Be atom. Rapid convergence is observed in all cases and a theoretical reason for this is discussed
Availability note (English)
Available from http://dx.doi.org/10.1016/j.chemphys.2008.10.047Additional details
Identifiers
- DOI
- 10.1016/j.chemphys.2008.10.047;
- PII
- S0301-0104(08)00486-2;
Publishing Information
- Journal Title
- Chemical Physics
- Journal Volume
- 356
- Journal Issue
- 1-3
- Journal Page Range
- p. 86-90
- ISSN
- 0301-0104
- CODEN
- CMPHC2
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 40084437
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- APPROXIMATIONS; DECOMPOSITION; HYDROGEN; LAGUERRE POLYNOMIALS; RESOLUTION
- Descriptors DEC
- CALCULATION METHODS; CHEMICAL REACTIONS; ELEMENTS; FUNCTIONS; NONMETALS; POLYNOMIALS
Optional Information
- Copyright
- Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.