Structure and Energetics of Complexes of B12N12 with Hydrogen HalidesSAPT(DFT) and MP2 Study

Molecular complexes of a fullerene analogue B12N12 with hydrogen halides (HCl, HBr, and HI) were studied with symmetry-adapted perturbation theory with density-functional theory applied for a description of monomers (SAPT­(DFT)), Møller–Plesset theory to the second order (MP2), and its spin-componen...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06, Vol.119 (24), p.6446-6467
Hauptverfasser:	Yourdkhani, Sirous, Korona, Tatiana, Hadipour, Nasser L
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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