The structures and stabilities of singlet and triplet dithiatriazines: a computational study

Ab initio molecular orbital and Møller-Plesset perturbation theory calculations have been carried out on two model dithiatriazines RCN 3 S 2 (R = H, NH 2 ). With geometry optimization and the inclusion of electron correlation both of these dithiatriazines are predicted to be ground state singlets. B...

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Veröffentlicht in:	Canadian journal of chemistry 1988-09, Vol.66 (9), p.2279-2284
Hauptverfasser:	Hoffmeyer, R. E, Chan, W.-T, Goddard, J. D, Oakley, R. T
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Electron correlation calculations for atoms and molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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