𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio molecular orbital study of the structure and vibrational frequencies of methyl copper hydride, CH3CuH

✍ Scribed by Geoffrey E. Quelch; Ian H. Hillier


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
407 KB
Volume
121
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Structure, vibrational frequencies and t
✍ O. MΓ³; M. YÑñez; I. Rozas; J. Elguero πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 686 KB

High levels of ab initio molecular orbital theory have been used to study the structures, binding energies, vibrational frequencies and equilibrium constants of hydrogen peroxide-water dimers. The geometries of the different possible conformers were optimized at the HF/6-3 1 1 + + G (2d, 2p) level o

Molecular structure, vibrational frequen
✍ J.M. Ricart; J. Rubio; F. Illas πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 408 KB

The geometrical parameters for SnX, (X = Cl, Br, 1) and SnXl have been optimized at the SCF and CI levels using non-empirical pseudopotentials and a basis set of double-zeta plus polarization quality. For the neutral molecules the geometrical parameters are in agreement with the experimental values,

An ab initio study of the structures and
✍ Joseph S. Francisco πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 259 KB πŸ‘ 2 views

The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo