Published February 15, 1975
| Version v1
Journal article
Comment on analytical calculation of atomic and molecular electrostatic potentials from the poisson equation
Description
The assumption, by S. Srebrenik, et. al. (Chem. Phys Letters 20(1973) 419) that methods used for the calculation of atomic and molecular electrostatic potentials phi (r) require numerical integrations of the form phi/sub ab/(r) = ∫rho/sub ab/(r')parallelr'- rparallel-1 dν' is stated to be incorrect because, for a Gauss-type-orbital basis, a closed analytical form exists for the integral. (U.S.)
Additional details
Identifiers
Publishing Information
- Journal Title
- Chemical Physics Letters
- Journal Volume
- 31
- Journal Issue
- 1
- Series
- Chem. Phys. Lett.
- Journal Page Range
- 186
- ISSN
- 0009-2614
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 6214007
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ATOMIC MODELS; ELECTRONIC STRUCTURE; MOLECULAR MODELS; POISSON EQUATION
- Descriptors DEC
- DIFFERENTIAL EQUATIONS; EQUATIONS; MATHEMATICAL MODELS
Optional Information
- Notes
- Updated automatically by Metadata and Full-Text Enrichment Agent