✦ LIBER ✦

Calculations of nuclear electric shielding in molecules

✍ Scribed by P. Lazzeretti; R. Zanasi

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 410 KB
Volume: 71
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)80218-1

No coin nor oath required. For personal study only.

✦ Synopsis

The electncshieldmg tensor at nuclei III the molecules HzO, NH3, Cb and CO has been evaluated via coupled Hartree-Fock perturbation theory. The amrage trace of the shreldmg tensor 1s bnearly dependent on atomic electronegativities in the Isoelectronic senes Hz 0, NH3, C&.

📜 SIMILAR VOLUMES

LCAO Xα calculations of nuclear magnetic

LCAO Xα calculations of nuclear magnetic shielding in molecules

✍ W. Bieger; G. Seifert; H. Eschrig; G. Grossmann 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 467 KB

On the basis of the four-current density functional formalism. a method to calculate chemical shifts is developed, allowing the use of Xa wavefunctions in computations of magnetic properties of molecules First results of calculated nuclear magnetrc shielding constants and diamagnetic susceptibilitie

CNDO calculations of diamagnetic shieldi

CNDO calculations of diamagnetic shielding in molecules

✍ Andrzej J. Sadlej 📂 Article 📅 1970 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB

## Abstract An approximate procedure for the calculation of diamagnetic shielding in molecules is presented. The method proposed is based on the ‘complete neglect of differential overlap’ (CNDO) molecular wave functions and is formulated according to the zero differential overlap (ZDO) approximatio

Frequency-dependence of the nuclear elec

Frequency-dependence of the nuclear electric shielding in the HF molecule via equation-of-motion-approaches

✍ P. Lazzeretti; E. Rossi; R. Zanasi 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 273 KB

Calculations of electric dipole hyperpol

Calculations of electric dipole hyperpolarizability of polyatomic molecules

✍ P. Lazzeretti; R. Zanasi 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 449 KB

Hartree-Fock perturbation theory is employed to compute electric dipole hyperpolarizabilities ofwater, ammo& and methane with three different CT0 basis sets. The results were extremely sensitive to the form of zero-order HT; wavefunctions. In mrne cases large discrepancies between computed and exper

Some calculations of the solvent depende

Some calculations of the solvent dependences of phosphorus nuclear shielding

✍ B. Nalamphun; G. A. Webb 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 367 KB

Calculation of magnetic shielding consta

Calculation of magnetic shielding constants of the LiH molecule

✍ J. Gruninger; H.F. Hameka 📂 Article 📅 1967 🏛 Elsevier Science 🌐 English ⚖ 166 KB