An Ab Initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data

Autor:	Jan Hrušák, Zdenek Herman, Jana Roithová
Rok vydání:	2003
Předmět:	Computational chemistry Chemistry Potential energy surface Ab initio Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 107:7355-7363
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp0351122
Popis:	Reaction pathways that lead to products of the reactions in the [CHCl]2+ + D2 system (CHCl+, CCl+, CHDCl+, HD2+, D2+, as observed experimentally) were studied using the CCSD(T)/cc-pVTZ method. Ener...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7bdbbaa31c98c138814adf3044a4f518 https://doi.org/10.1021/jp0351122 Zobrazit plný text záznamu