A DFT/HF study of the potential energy surface of protonated ethane C2H7+

Autor:	Ján Ẑabka, Jan Hrušák, Zdeněk Herman, Z. Dolejšek
Rok vydání:	1997
Předmět:	Curve crossing Chemistry Hydride Computational chemistry Saddle point Potential energy surface Physical chemistry Protonation Ion transfer Spectroscopy
Zdroj:	International Journal of Mass Spectrometry and Ion Processes. :675-687
ISSN:	0168-1176
DOI:	10.1016/s0168-1176(97)00110-9
Popis:	Structures and energies of several isomers of the C2H7+ cation have been calculated using the parametrized B3LYP HF/DFT method. The B3LYP/6–31G∗∗ geometries of the individual isomers are of at least the same quality as the MP2/6–31G∗∗ results. The zero-point-energy corrected relative stabilities of the individual C2H7+ isomers are in excellent agreement with the much more costly MP4SDTQ/6–31G∗∗ MO calculations. A structure with a linear CHC skeleton and a CC distance of about 2.5 A was found to be a higher order saddle point on the PES resulting from curve crossing between the reactant and product channels CH3+ + CH4; this finding is of importance in interpreting the experimental results on the hydride ion transfer between CH3+ and CH4. The calculations are also consistent with the earlier experimental results on the formation of the products C2H5+ + H2.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d9a5afa47dcb67d509c877cdcd5093ac https://doi.org/10.1016/s0168-1176(97)00110-9 Zobrazit plný text záznamu Full Text from ScienceDirect