𝔖 Bobbio Scriptorium
✦   LIBER   ✦

SCF calculation of the structure, force field, and dipole function of cyanoacetylene

✍ Scribed by Thomas A. Holme; John S. Hutchinson


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
555 KB
Volume
93
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


AB initio SCF calculation of the force c
✍ Tae-Kyu Ha; R. Meyer; Hs.H. GΓΌnthard πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 212 KB

Using a gaussian Lobe basis set nearly cquivalcnt to the double-zeta Sl;lter type orbital basis set, the principal force constants and rhe derivatives of the electric dipole moment are nIcuIated. The force constants are found to be in scltisktory agreement with csperimentol

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

The harmonic force field of benzene calc
✍ Attila BΓ©rces; Tom Ziegler πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 541 KB

Density functional (DF) calculations have been carried out on the in-plane harmonic frequencies and valence force field of benzene. The calculated force constants are in excellent qualitative agreement with previous scaled ab initio forcefields. Harmonic frequencies are predicted with an average dev