𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Approximate upper bound for two-electron integrals of molecular orbitals

✍ Scribed by Jānos Pipek


Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
296 KB
Volume
111
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Upper and lower bounds for the rate cons
✍ A.A. Zharikov; N.V. Shokhirev 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 297 KB

A method for the calculation of rate constants of bimolecular reactions for an arbitrary type of spherically isotropic transfer probabilities and the interaction potentials between reagents has been developed. On the basis of this method, an integral representation of upper and lower bounds for quen

Gaussian expansions of orbital products
✍ P.D. Dacre; M. Elder 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 299 KB

A method is described for evaluating multicenter integrals over contrscted gaussim-trye orbit& by Use of gaussian expansion Of orbital products. The expansions are determined by the method of nonlinear least swares with constraints. There ia no restriction tipon the symmetry of the orbital product

Numerical evaluation of two-electron int
✍ A. Henriet; C. Le Sech; F. Masnou-Seeuws 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 262 KB

In molecular systems such as alkali dimers the two-electron wavefunction can bc constructed using a limited number of configurations formed by products of two one-electron orbitals Q of the molecular ion. Starting from numerical values of the wavefunctions $ computed on a grid of points, we propose

On the calculation of arbitrary multiele
✍ I. I. Guseinov; B. A. Mamedov 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 186 KB 👁 2 views

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

Variational upper and lower bounds for t
✍ Yu.Yu. Dmitriev; M.S. Yuriev 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 285 KB

The method of the evaluation of the upper and lower bounds of the second-order perturbation of the energy is described. The calculation of upper and lower bounds for the second-order perturbation of the energy in l/Z expansions for two-electron atoms are given.

The orbital-product expansion method for
✍ P.D. Dacre; M. Elder 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 334 KB

A previously described method for the evaluation of multi-centre integrah using gaussian function expansions of orbital products is rigorously tested. The ground state of the permarqanate ion was studied by an ab iaitio SCP MO ulculetion using a minimal basis set of contracted geussian functions of