𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The Anharmonic Force Field of Thioformaldehyde, H2CS, by ab Initio Methods

✍ Scribed by J.M.L. Martin; J.P. Francois; R. Gijbels


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
518 KB
Volume
168
Category
Article
ISSN
0022-2852

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Accurate ab-Initio Quartic Force Fields
✍ J.M.L. Martin; J.P. Francois; R. Gijbels πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 645 KB

The quartic force fields of the \(\mathrm{H}_{2} \mathrm{~S}, \mathrm{CS}_{2}, \mathrm{OCS}\), and \(\mathrm{CS}\) molecules have been computed using the \(\operatorname{CCSD}(\mathrm{T})\) augmented coupled cluster method and \(s p d f\) and spdfg basis sets. Neglect of core correlation results in

Ab initio calculation of the anharmonic
✍ Riccardo Tarroni; Paolo Palmieri; Maria Luisa Senent; Andrew Willetts πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 435 KB

The anharmonic force and electric dipole fields of nitrogen trifluoride were obtained from ab initio computations using the second-order Moller-Plesset (MP2) level of theory for the harmonic part of the force field and dipole first derivatives and Hartree-Fock self-consistent field (HF-SCF) for high

An ab initio calculation of the force fi
✍ P. Botschwina πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 490 KB

The &monk foice field of mgh&neimine (HzCNH) in the A' symmetry species has been calculated.from ab initiq SCF wavefunctions and is compared with the force Gel& of ethylene and formaldehyde. Vibrational frequenties and normal modes of vibrations have been calculated in o&er to give an explanationof

The ab initio limit quartic force field
✍ Michael S. Schuurman; Wesley D. Allen; Henry F. Schaefer III πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 95 KB πŸ‘ 1 views

## Abstract The complete quartic force field of BH~3~ has been converged to the __ab initio__ limit by extrapolation of core‐valence correlation‐consistent basis set series (cc‐pCV__X__Z, __X__ = T, Q, 5) of all‐electron CCSD(T) (coupled‐cluster singles and doubles with perturbative triples) energy

Cumulative reaction probabilities for H+
✍ Michael J. Cohen; Nicholas C. Handy; Rigoberto Hernandez; William H. Miller πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 696 KB

In an earlier publication, the authors showed how knowledge of a quartic force field expanded about a transition state can be used to obtain transition state theory tunneling probabilities. Thus coupling between the reaction mode and other modes is included in this second-order perturbation theory a

An ab initio force field for the cofacto
✍ Matteo Ceccarelli; Piero Procacci; Massimo Marchi πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 215 KB πŸ‘ 1 views

This article presents a new ab initio force field for the cofactors of bacterial photosynthesis, namely quinones and bacteriochlorophylls. The parameters has been designed to be suitable for molecular dynamics simulations of photosynthetic proteins by being compatible with the AMBER force field. To