✦ LIBER ✦
Distributed basis sets of s-type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one-electron polycentric linear molecular systems
✍ Scribed by S. Wilson
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 799 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
I
A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results are reported for the ground state and the first excited state. A comparison with recently reported finite element calculations is made for a number of nuclear geometries.