๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

โœ Scribed by Versluis, Louis; Ziegler, Tom


Book ID
120333113
Publisher
American Institute of Physics
Year
1988
Tongue
English
Weight
813 KB
Volume
88
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


On the evaluation of molecular electron
โœ T. Ziegler; G.L. Gutsev ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 661 KB

The ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH,,, NH2, OH, and HC, as well as the multibonded species CN, BO, N1, OCN, and NO,. The simple Hartree-Fock Slater scheme lacks dynamic correlat

The calculations of small molecular conf
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