𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Correlation energy contributions to reaction heats

✍ Scribed by Philip George; Mendel Trachtman; Alistair M. Brett; Charles W. Bock


Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
1022 KB
Volume
12
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Correlation energy contribution to nucle
✍ S. Baroni; F. Barranco; P.F. Bortignon; R.A. Broglia; G. ColΓ²; E. Vigezzi πŸ“‚ Article πŸ“… 2007 πŸ› Elsevier Science 🌐 English βš– 197 KB

During the last few years, much effort has been made to develop a microscopic description of the nuclear masses based on mean field theory. The accuracy achieved, when phenomenological parameters are added to take specific effects into account (Wigner term, cut-off in pairing space, etc.), leads to

Correlation energy contribution to the a
✍ N.C. Dutta; M. Karplus πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 674 KB

## Diagmmmaric many-body doubleperturbation theory is used to study the corrrlntion contibuti~n to the invetio;l bxrierin ammonia. With a one-center solution as the zero-order function, the perturbation energy d&rams are shown to be of three types: Hartrez-Fock diagrams (geometry dependent), atom-

Kinetic contribution to the correlation
✍ PΓ©ter SΓΌle πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 677 KB

Since in density functional theory the classical form of the virial theorem does not hold due to the localization effect of exchange-correlation, it is important to investigate the kinetic contribution to correlation. Nearly exact tc([n]; r) kinetic contributions to the correlation energy densities

Ο€-Orbital electron–energy contributions
✍ Philip George; Mendel Trachtman; Charles W. Bock πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 542 KB

## Abstract __Ab initio__ calculations of various expectation energies have been made for the reactant and product species in six reactions that involve only small linear molecules. The reactions include fission by hydrogen, addition of hydrogen, exchange of triply bonded atoms, fluorination, and o