Published October 1, 1976
| Version v1
Journal article
Slater-Transform-Preuss basis sets for He to Ne and energies for H2, LiH and HF
Description
Slater-Transform-Preuss (STP) functions have been fitted to double-zeta 1s orbitals for elements 2 through 10. For 2s and 2p orbitals it is shown that setting (N-1)/α to a single-zeta value and the use of N=25 to 100, usually 50, results in minimal basis STP energies below fully optimized (Ransil) exponential type calculated values. Six nuclear-centered gaussians were used to expand each STP function to obtain the two-electron integrals giving at least four significant figure accuracy. Calculated energies were - 1.12828 au for H2, 7.97458 au for LiH and - 99.61672 au for HF. (Auth.)
Additional details
Identifiers
Publishing Information
- Journal Title
- Chemical Physics Letters
- Journal Volume
- 43
- Journal Issue
- 1
- Series
- Chem. Phys. Lett.
- Journal Page Range
- 20-22
- ISSN
- 0009-2614
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- Netherlands
- INIS RN
- 8284779
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S99: GENERAL AND MISCELLANEOUS;
- Descriptors DEI
- BERYLLIUM; BORON; CARBON; ELECTRONIC STRUCTURE; FLUORINE; FUNCTIONS; HELIUM; HYDROFLUORIC ACID; HYDROGEN; INTEGRALS; LITHIUM; LITHIUM HYDRIDES; NEON; NITROGEN; OXYGEN
- Descriptors DEC
- ALKALI METAL COMPOUNDS; ALKALI METALS; ALKALINE EARTH METALS; ELEMENTS; FLUORINE COMPOUNDS; HALOGEN COMPOUNDS; HALOGENS; HYDRIDES; HYDROGEN COMPOUNDS; INORGANIC ACIDS; LITHIUM COMPOUNDS; METALS; NONMETALS; RARE GASES; SEMIMETALS
Optional Information
- Notes
- Updated automatically by Metadata and Full-Text Enrichment Agent