Repozytorium Uniwersytetu im. Adama Mickiewicza (AMUR) >
Wydział Chemii (WCh)/Faculty of Chemistry >
Artykuły naukowe (WCh) >

Please use this identifier to cite or link to this item: http://hdl.handle.net/10593/1547

Title: THE NUCLEAR MAGNETIC SHIELDING AND SPIN-ROTATION CONSTANTS OF THE HYDROGEN MOLECULE
Authors: Komasa, Jacek
Rychlewski, Jacek
Raynes, William T.
Keywords: Hydrogen molecule
Exponentially correlated Gaussian wave function
Nuclear magnetic shielding
Spin-rotation constant
Issue Date: 7-Apr-1995
Publisher: Elsevier
Citation: CHEMICAL PHYSICS LETTERS Volume: 236 Issue: 1-2 Pages: 19-23
Abstract: The variation-perturbation method, employing an explicitly correlated basis set in the form of Gaussian functions with exponential correlation factors, has been used to calculate the paramagnetic component of the nuclear magnetic shielding and the electronic contribution to the spin-rotation constant for the hydrogen molecule in its ground state. The diamagnetic components of the shielding tensor have also been computed. The computations have been performed for three internuclear distances in the vicinity of equilibrium. A comparison of the calculated quantities, which are of high accuracy, with the experimental data reveals a small but significant discrepancy between theory and experiment.
URI: http://hdl.handle.net/10593/1547
Appears in Collections:Artykuły naukowe (WCh)

Files in This Item:

File Description SizeFormat
shielrev.pdf138.01 kBAdobe PDFView/Open

Statistics

Items in AMUR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback