Theoretical characterization of selected regions of the ground state potential surface of N2H2

The results of CASSCF/multireference contracted CI calculations with large atomic natural orbital basis sets are presented for selected regions of the N2H2 potential surface. The calculations focused on the addition of an H atom to HN2. This process involves four channels. Approach of the H atom alo...

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Veröffentlicht in:	The Journal of chemical physics 1989-07, Vol.91 (1), p.389-394
1. Verfasser:	Walch, Stephen P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic And Molecular Physics Effects of atomic and molecular interactions on electronic structure Electronic structure of atoms, molecules and their ions: theory Environmental and solvent effects Exact sciences and technology Physics
Online-Zugang:	Volltext
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