It is de&onspated that the radius corresponding to the shell of maximum elkron density for molicularly optimized 3d orbitals of a sccond-Iow atom is approximately equal to the same radius for the atom-optimized 3p orbitals. An approximation for expanding a single gnussian derbital exponent into a Ia
โฆ LIBER โฆ
A gaussian exponent rule: Z-dependence of optimum gaussian orbital exponents
โ Scribed by Paul G. Mezey
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 387 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
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## Abstract The exponent ฮณ in the expression for the partition function __Z__ โ ฮผ^__N__^ ยท __N__^ฮณโ1^ is derived for a Gaussian chain. The method of Ullman is adopted. Results of calculations show that for 1, 2, 3 and 4 dimensions, ฮณ = 1, 1,25, 1,2 and 1, respectively. It is also shown that ฮณ remai
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