𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Application of the ab initio Hartree-Fock-Slater method to the calculation of molecular conformations: Ozone and thiozone

✍ Scribed by W.G. Laidlaw; M. Trsic

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
219 KB
Volume
36
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Ab initio coupled Hartree-Fock calculati
Ab initio coupled Hartree-Fock calculation of the 29Si NMR shielding constants in SiH4, Si2H6, Si2H4 and H2SiO
✍ J.A. Tossell; Paolo Lazzeretti πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 431 KB

Ab initio coupled Hartree-Fock perturbation theory (CHFPT) using large, flexible bases of gaugeless Gaussian orbitals is used to calculate the %i chemical shielding tensors, o,,, of SiH4, Si2H6, SiZH4 and Hr.Si0.'Si2H4 is deshielded with respect to SiH, by an average of 134 ppm and the range of prin

Ab initio Hartree–Fock/6-31G** calculati
Ab initio Hartree–Fock/6-31G** calculation on 9-Ξ²-D-arabinofuranosyladenine-5β€²-monophosphate molecule: Application to the analysis of its IR and Raman spectra
✍ BelΓ©n HernΓ‘ndez; Raquel Navarro; Antonio Hernanz; GΓ©rard Vergoten πŸ“‚ Article πŸ“… 2002 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 348 KB πŸ‘ 1 views

9-beta-D-arabinofuranosyaldenine-5'-monophosphate (5'-ara-AMP) is an arabinonucleotide that has antiviral and antitumor activity. The accurate knowledge of the nature of its vibrational modes is a valuable step for the forthcoming elucidation of drug-nucleotide and drug-enzyme interactions. The FTIR

Comparison of ab initio, semiempirical,
Comparison of ab initio, semiempirical, and molecular mechanics calculations for the conformational analysis of ring systems
✍ David M. Ferguson; Ian R. Gould; William A. Glauser; Stefan Schroeder; Peter A. πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 821 KB

The potential energy surfaces of four cyclic alkanes have been examined using molecular mechanics, semiempirical, and ab initio methods to determine if they produce mutually consistent results and investigate the source of any errors between the methods. The C5 -CR cyclic alkanes were chosen since t