✦ LIBER ✦

The hyperfine coupling constants of the five lowest states of CH: An ab initio MRDCI study

✍ Scribed by B. Engels; S.D. Peyerimhoff; S.P. Karna; F. Grein

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 381 KB
Volume: 152
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80113-1

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An ab initio CI study of the lowest elec

An ab initio CI study of the lowest electronic states of the HPF molecule

✍ Britta L. Schürmann; David B. Knowles; Gerhard Hirsch; Robert J. Buenker 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 659 KB

The potential energy surfaces for the two lowest states of the HPF molecule are computed using an ab initio multireference single-and doubleexcitation MRD CI method employing an A0 basis of slightly better than double-zeta plus polarisation quality. Spectroscopic constants for both the X \*A" and A

An ab initio determination of the magnet

An ab initio determination of the magnetic hyperfine structure of C2 in the four lowest triplet states

✍ H.U. Suter; B. Engels 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 606 KB

The magnetic hyperfine coupling constants of C, are calculated for the four lowest triplet states (311u, 3ZZ;, 'Xi, 311s) using various ab initio methods. The dependence of the hfcc's on the computational method is carefully studied to obtain an insight into the applicability of approximate methods

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

An ab initio study of the nuclear spin-s

An ab initio study of the nuclear spin-spin coupling constants in the second-row hydrides

✍ M.F. Guest; R.E. Overall 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 342 KB

Ab initio study of the HeAr+ ion: potent

Ab initio study of the HeAr+ ion: potential energy curves for the lowest states, spin-orbit coupling and predissociation rates

✍ Bernhard Gemein; Sigrid D. Peyerimhoff 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 592 KB

Multi-reference configuration interaction calculations are carried out for the three lowest states, X \*Z+, A \*IT and B ?Z+, of the HeAr+ ion. The spin-orbit interaction between the Born-Oppenheimer states X ?Z+ and A 21T is calculated up to second order by employing the Breit-Pauli Hamiltonian. Th

Anomalously low-lying lowest excited tri

Anomalously low-lying lowest excited triplet state of SiH2FCHCH2: an ab initio molecular orbital study

✍ Kota Sato; Akihiko Uchiyama; Susumu Iwabuchi; Tsuneo Hirano; Hideomi Koinuma 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 266 KB

The anomalously low vertical excitation energy from the ground state to the lowest excited triplet state (T, ) is predicted for SiH2FCH=CH2 (4.6 eV) by the quantum chemical calculation using ab initio MP3/3-21 +G\*//HF/3-21 +G\* molecular orbital methods. The steric effect of the fluorine which alte