Extended Townes-Dailey Analysis of the Nuclear Quadrupole Coupling Tensor

Details Extended Townes-Dailey Analysis of the Nuclear Quadrupole Coupling Tensor Extended Townes-Dailey Analysis of the Nuclear Quadrupole Coupling Tensor

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferh04n&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Physics

Microwave

Scientific paper

One simple way to understand nuclear quadrupole coupling constants is by invoking the model of Townes and Dailey. This model, involving the field gradients generated by p electrons, has usually been used to estimate the fractional ionic character of diatomic molecules from a single nuclear quadrupole coupling constant. We will extend the model to three dimensions for polyatomic molecules and use it to rationalize the perhaps unexpected nuclear quadrupole coupling tensor for molecules such as monobromogermylene (HGeBr) and compare this simple calculation with ab initio results.
C. H. Townes, B. P. Dailey, J. Chem. Phys. 17, 782 (1949)

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