✦ LIBER ✦

Ab initio calculations of spin-orbit coupling in the SnH+4 ion

✍ Scribed by Javier Fernandez; Christian Teichteil; Alain Dargelos

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 565 KB
Volume: 114
Category: Article
ISSN: 0301-0104
DOI: 10.1016/0301-0104(87)80109-x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A systematics study of the AB initio dia

A systematics study of the AB initio diamagnetic spin-orbital contribution to calculated spin-spin coupling constants

✍ Gustavo E. Scuseria 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 941 KB

The calculation of nuclear spin coupling

The calculation of nuclear spin coupling constants from Ab Initio wavefunctions

✍ N.S Ostlund; M.D Newton; J.W McIver Jr.; J.A Pople 📂 Article 📅 1969 🏛 Elsevier Science ⚖ 249 KB

Nuclear quadrupolar coupling constants i

Nuclear quadrupolar coupling constants in the cyanoborohydride ion: T1 measurements and ab initio molecular orbital calculations

✍ Glenn H. Penner; Angela R. Custodio 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 427 KB

## Abstract The ^11^B and ^2^H spin–lattice relaxation times, __T~1~__, were measured for sodium cyanoborohydride (BH~3~CN^−^) and sodium cyanoborodeuteride (BD~3~CN^−^) in methanol–ethylene glycol solution as a function of temperature. Both ^11^B and ^2^H __T__~1~ minima were observed, yielding ^1

Ab initio calculation of spin–orbit inte

Ab initio calculation of spin–orbit interaction in polyatomic molecules using Gaussian-type wavefunctions

✍ Jacques Breulet 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 493 KB

## Abstract A set of programs has been developed to calculate molecular spin–orbit interaction with Gaussian‐type wavefunctions in connection with the popular GAUSSIAN 76 program. The spin–orbit contributions to the fine structure of O~2~ (__X__^3^∑~__g__~^−^), NH (__X__^3^∑^−^), and CH~2~ (__X__^3

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

Ab initio calculations on the dissociati

Ab initio calculations on the dissociation of the CF4+• radical ion

✍ R.A. Beärda; J.J.C. Mulder 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 915 KB