Electronic momentum distributions and Compton profGes have been caieutated for a number of small pofyatomic molecuies in the STONG (N=3,4,5,6) approsimation. The gaussian expansions converge rapidly and give acceptable approximations to the corresponding ST0 values for most momentum space properties
Calculation of quantum-chemical intermolecular integrals using truncated Gaussian expansions of the atomic orbitals
β Scribed by R. N. Musin; P. V. Schastnev
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1977
- Tongue
- English
- Weight
- 295 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
## Abstract Formulas are derived for all Hamiltonian integrals required for molecular computations using a novel basis for singleβcenter expansions. The basis orbitals depend exponentially upon Ξ±(__r__ β Ο)^2^ where __r__ and Ο are the distance from center to electron and to a variationally scaled
Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t
The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu