Bonding Analysis of the Shortest Bond between Two Atoms Heavier than Hydrogen and Helium: O2 2

Quantum chemical calculations using ab initio methods at the CCSD­(T) level with large basis sets and DFT calculations using the BP86 functional have been carried out for O2 2+ and N2. An energy decomposition analysis of the chemical bonds suggests that the shorter bond in O2 2+ compared with isoele...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2020-02, Vol.124 (6), p.1087-1092
Hauptverfasser:	Fu, Mingxing, Pan, Sudip, Zhao, Lili, Frenking, Gernot
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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