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Ab initio Study of Some N3 Radical Properties

R. Klein and S. Biskupič

Department of Physical Chemistry, Faculty of Chemical Technology, Slovak Technical University, CS-812 37 Bratislava

 

Abstract: Ab initio CI-SD study of some electric and magnetic properties of the N3. radical in its ground state was carried out in 9s5p1d/4s2p1d basis set for four different molecular geometries. Dependence of isotropic and anisotropic hyperfine coupling constants on the geometry of the species under consideration and also on configuration space was investigated. Possible existence of the nonlinear form of the trinitrogen radical is discussed.

Full paper in Portable Document Format: 473a143.pdf

 

Chemical Papers 47 (3) 143–148 (1993)

Thursday, June 17, 2021

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