✦ LIBER ✦

Ab initio quadratic, cubic and quartic force constants for the calculation of spectroscopic constants

✍ Scribed by J.F. Gaw; N.C. Handy

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 673 KB
Volume: 121
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)87186-4

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Large-scale ab initio calculations of sp

Large-scale ab initio calculations of spectroscopic constants for CNCN

✍ Peter Botschwina 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 529 KB

Various spectroscopic constants of CNCN have been calculated by means of the single, double and perturbative triple excitation coupled cluster (CCSD (T) ) method. Throughout, good agreement with experiment is obtained and many predictions for isotopic species are made. The recommended equilibrium ge

Ab initio MO calculation of force consta

Ab initio MO calculation of force constants and dipole derivatives for the formamide dimer. An estimation of hydrogen-bond force constants

✍ Marek J. Wójcik; Akiko Y. Hirakawa; Masamichi Tsuboi; Shigeki Kato; Keiji Moroku 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 430 KB

Ab initio SCF h10 calculations (with the 4-31G basis set) have been carried out to determine the equilibrium Seometry, vibmtional frequencies, dipole-moment derivatives, and force constants for intermolecular modes of the formamide dimer and its d4 and d6 derivatives. The results are correlated with

Ab initio spectroscopic constants and th

Ab initio spectroscopic constants and the equilibrium geometry of HCCF

✍ P. Botschwina; M. Oswald; J. Flügge; Ä. Heyl; R. Oswald 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 822 KB

An accurate equilibrium geometry has been obtained for HCCF by combination of experimental and ab initio data at the CCSD(T) level: r,(CH) = 1. 1.1961 A and R\*,(CF) = 1.2765 A. Calculated and experimental spectroscopic constants for various isotopomers of monofluoroacetylene compare well with each

AB initio SCF calculation of the force c

AB initio SCF calculation of the force constants and the dipole moment derivatives in methanol

✍ Tae-Kyu Ha; R. Meyer; Hs.H. Günthard 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 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 dynamic polariz

Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals

✍ Ayma, David; Campillo, Jean Pierre; R�rat, Michel; Caus�, Mauro 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 271 KB

Valence and conduction bands of carbon silicon cubic systems are first obtained by a process called linear combination of atomic orbitals Ž . Ž . self-consistent field LCAO-SCF , both at the Hartree-Fock HF and local density Ž . approximation LDA levels. Then, the crystalline orbitals are used in a

Ab initio calculation of equilibrium geo

Ab initio calculation of equilibrium geometry and hyperfine coupling constants of the cyclopentane cation

✍ M.B. Huang; S. Lunell; A. Lund 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 439 KB

The equilibrium geometry and hyperfime coupling constants of the cyclopentane cation have been calculated by the UHF method, within the ab initio MO LCAO SCF approximation. A non-planar carbon framework of Cs symmetry was found with one carbon atom out of the &me of the others. The geometry and the