๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

An 'ab initio' Gaussian Orbital Calculation of the (100) Surface of Crystalline Lithium Hydride

โœ Scribed by Erickson, W. D.; Linnett, J. W.

Book ID
120151801
Publisher
The Royal Society
Year
1972
Tongue
English
Weight
661 KB
Volume
331
Category
Article
ISSN
0962-8444

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Ab initio calculation of the SiC (100) s
Ab initio calculation of the SiC (100) surfaces phonon dispersion
โœ J.S. Soares; H.W. Leite Alves ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 316 KB

In this work, we have calculated ab initio the vibrational modes and the phonon frequencies for the SiC (100) surfaces. Our results are in good agreement with the available experimental data whenever this comparison is possible: in fact, most of our obtained results are predictions. For the accepted

Gauge invariant gaussian orbitals and th
Gauge invariant gaussian orbitals and the ab initio calculation of diamagnetic susceptibility for molecules
โœ G. G. Hall ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 440 KB

## Abstract It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an __ab initio__ calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potent

An ab initio study of the reaction of am
An ab initio study of the reaction of ammonium ion with hydride ion and lithium hydride
โœ Gabriele Morosi; Massimo Simonetta ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 345 KB

Both the abstraction and substitution mechanisms for the reaction of NHf with H-and the abstraction mechanisms for the reaction with LiH in the gas phase have been investigated by theoretical methods. LiH results to be a better reagent and reactions with and without scrambling are competitive in acc