𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electron-correlated calculations of the nuclear-shielding polarizability and magnetizability polarizability of H2, N2, HF, and CO

✍ Scribed by Sławomir M. Cybulski; David M. Bishop

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
390 KB
Volume
250
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The effects of a uniform static electric field on the NMR shielding and magnetizability of H 2, N 2, HF, and CO are reported. The appropriate defining quantities are the shielding and magnetizability polarizabilities and these are calculated in a mixed numeric-analytic scheme with allowance for electron correlation via third-order M¢ller-Plesset (MP3) theory or linearized coupled cluster double excitation (L-CCD) theory. This is the first time that these theories have been applied to these properties. Our primary conclusion for the shielding polarizabilities is that, with the exception of H 2, the use of coupled cluster theory is necessary to establish the definitive values for these properties because of their extreme sensitivity to electron correlation. For the magnetizability polarizabilities we find the MP3 values to be in better agreement with the L-CCD results than the MP2 values are.

📜 SIMILAR VOLUMES

Reactions of Hydrated Electrons (H2O)n−
Reactions of Hydrated Electrons (H2O)n− with Carbon Dioxide and Molecular Oxygen: Hydration of the CO2− and O2− Ions
✍ O. Petru Balaj; Chi-Kit Siu; Iulia Balteanu; Martin K. Beyer; Vladimir E. Bondyb 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 269 KB 👁 1 views

## Abstract The gas‐phase reactions of hydrated electrons with carbon dioxide and molecular oxygen were studied by Fourier transform ion cyclotron resonance (FT‐ICR) mass spectrometry. Both CO~2~ and O~2~ react efficiently with (H~2~O)~__n__~^−^ because they possess low‐lying empty π\* orbitals. Th

Study of stereospecificity of 1H, 13C, 1
Study of stereospecificity of 1H, 13C, 15N and 77Se shielding constants in the configurational isomers of the selenophene-2-carbaldehyde azine by NMR spectroscopy and MP2-GIAO calculations
✍ Andrei V. Afonin; Dmitry V. Pavlov; Alexander I. Albanov; Ekaterina P. Levanova; 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB

In the ^1^H and ^13^C NMR spectra of selenophene‐2‐carbaldehyde azine, the ^1^H‐5, ^13^C‐3 and ^13^C‐5 signals of the selenophene ring are shifted to higher frequencies, whereas those of the ^1^H‐1, ^13^C‐1, ^13^C‐2 and ^13^C‐4 are shifted to lower frequencies on going from the __EE__ to __ZZ__ isom