𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the calculation of long-range interactions between many-electron systems

✍ Scribed by V. Magnasco

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
481 KB
Volume
26
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

For many-electron atoms (molecules) the calculation of long-range interactions by the variation-perturbation method is ambiguous when the eigenfunction o. describing separate non-interacting atoms is not accurately known. Doubleperturbation theory is suggested as a systematic way of evaluating small corrections due to intra-atomic electron repulsion and correlation, after the largest contribution to the interaction energy has been obtained from a rigorously bounded variational calculation in an independent-particle model. Preliminary calculations of the London Cs coefficient for two He atoms are presented using a single-term Hylleraas function to describe intra-atomic correlation.

πŸ“œ SIMILAR VOLUMES

Variational Calculation Of The Long-Rang
Variational Calculation Of The Long-Range Interaction Between Two Ground-State Hydrogen Atoms
✍ W. Kolos; L. Wolniewicz πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 391 KB

Potential energy curves far the ground state X ' Bgf and for the b "Et state of the hydrogen molecule have been cakulated for internuclear distances 6 4 R Q 12 au. The wavefunctions were represented by 60-term expansions in elliptic coordinates including the interelectronic distance. Improvement ove

On the calculation of the relativistic l
On the calculation of the relativistic long-range coefficient W4
✍ AntΓ³nio J.C. Varandas πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 218 KB

It is shown that the coefficient WQ of the leading relativistic correction to the London dispersion energy may be simply calculated by a variation-perturbation method previously used for the non-relativistic terms. W4 is calculated for a pair of interacting hydrogen atoms and good accuracy is attain