𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A spin-unrestricted MC SCF calculation of nuclear spin-spin coupling constants in the HCN molecule

✍ Scribed by Aatto I. Laaksonen; Victor R. Saunders


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
340 KB
Volume
95
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


The Calculation of Indirect Nuclear Spin
✍ Mark A. Watson; Paweł Sałek; Peter Macak; Michał Jaszuński; Trygve Helgaker 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB 👁 1 views

## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor

Calculation of the isotropic nuclear spi
✍ M. Maestro; R. Moccia; M. Zandomeneghi 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 425 KB

Isokopic nuclear spti spin coupling constants have been e-&dated for ti possible couplings in HIO, NH3 and CH4 by two different double perturbation techniques. All calculations were performed employing bases of decors constructed with SCF canonical and, for H20, localized orbitals, produced by exten

Calculations of the orbital diamagnetic
✍ Richard E. Overill; Victor R. Saunders 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 290 KB

Ab initio SCF and Cl calculations of the orbital diama:gwtic contribution to nuclear spin-spin coupling constants ha\c been performed for a series of moicculcs containinp multiple bonds. A striking feature of the results is the prediction of consistently large contributions to vicinal (trans) and gc

A note on the calculations of spin–spin
✍ Tun Khin; G. A. Webb 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 285 KB

## Abstract Sum‐over‐states perturbation and self‐consistent perturbation calculations of ^__n__^__J__(CC) using standard INDO parameters are discussed. Calculated values of ^1^__J__(OC) for acetone are reported. In general it seems that the sum‐over‐states calculations are the more reliable. The i