Convergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals
| Autor: | Selda Akdemir |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
General Mathematics Mathematical analysis General Physics and Astronomy Cubic harmonic General Chemistry 010402 general chemistry 01 natural sciences Slater-type orbital 0104 chemical sciences symbols.namesake Fourier transform Linear combination of atomic orbitals Slater integrals 0103 physical sciences Slater–Condon rules symbols General Earth and Planetary Sciences Molecular orbital General Agricultural and Biological Sciences Basis set Mathematics |
| Zdroj: | Iranian Journal of Science and Technology, Transactions A: Science. 42:1613-1621 |
| ISSN: | 2364-1819 1028-6276 |
| DOI: | 10.1007/s40995-017-0177-1 |
| Popis: | The relationship between real Slater-type orbitals with the distinct scaling constants is examined analytically via the Fourier transform method. The convergence of the formula that we have derived in terms of infinite sums of Slater-type orbitals is analyzed numerically. Subsequently, the analytical expression is applied to basic molecular integrals. Numerical calculations performed to demonstrate the accuracy of the obtained formulas are compared with results in the literature. Numerical results are also presented in tables. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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