๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The calculation of clusters of alkali metals by the density functional method

โœ Scribed by Yu.A. Borisov

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
309 KB
Volume
44
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

The density functional due to Kixzhnits is used to calculate values of the equilibrium lattice parameters (a) and of the atomization energy (D) for alkali metals clusters M n (bee and fee structured Li clusters artd bee structured Na clusters), containing 9 to 100 atoms. The calculated values of a and D are compared with experimental values for crystals of infinite SiZe.

๐Ÿ“œ SIMILAR VOLUMES

Accurate calculation of core-electron bi
Accurate calculation of core-electron binding energies by the density-functional method
โœ Delano P. Chong ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 332 KB

Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation

The calculations of small molecular conf
The calculations of small molecular conformation energy differences by density functional method
โœ I.A. Topol; S.K. Burt ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 490 KB

The differences in the conformational energies for the gauche (G) and trans (T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with ge ometry optimization using different sets of calculation pa

Calculation of partition coefficients by
Calculation of partition coefficients by the charge density method
โœ Gilles Klopman; Linda D. Iroff ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 357 KB

## Abstract A new method is presented for the calculation of partition coefficients of solutes in water lipid systems. Log __P__ values are calculated based on the charge densities of the atoms as determined by quantum mechanical methods. In this article, the results have been obtained from charge

The calculation of magnetisabilities usi
The calculation of magnetisabilities using current density functional theory
โœ Aaron M. Lee; Susan M. Colwell; Nicholas C. Handy ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 680 KB

The theory for the calculation of magnetisabilities using current density functional theory, which follows from the original theory of Vignale, Rasolt and Geldart, has been implemented. We present an initial application of this theory to the set of small molecules HZ, HF, Nz. CO, H20, and NH3.

Comparisons of the theoretical calculati
Comparisons of the theoretical calculation of nitrogen clusters by semiempirical MO method
โœ Cheng Chen; Kuang-Chung Sun ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 628 KB

Various nitrogen clusters, N,, are selected for the present theoretical study. The number of nitrogen atoms chosen in this work varies from x = 8 to x = 32. PM3, which is known as one of the best semiempirical methods, is selected for the self-consistent molecular orbital calculations. The geometric