Hydrogenoid orbitals revisited: From Slater orbitals to Coulomb Sturmians#
โ Scribed by DANILO CALDERINI, SIMONETTA CAVALLI, CECILIA COLETTI, GAIA GROSSI, VINCENZO AQUILANTI
- Book ID
- 113094165
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 2012
- Tongue
- English
- Weight
- 149 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0253-4134
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract Evenโtempered Slaterโtype orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to b
## Abstract The strategy for the evaluation of twoโcenter overlap and Coulomb integrals is illustrated by using computerโgenerated formulas produced from 1s orbitals. There is no loss in generality as these formulas have the same structure for higher quantum numbers. For small parameter values, sin