Energetics of Halogen Amine Reactions with Triplet Metastables: NFCl2 with Ar(3P0,2), He(23S), and N2(3Σ+u) and NF2Cl and NCl3 with Ar(3P0,2)

Autor:	Julanna V. Gilbert, Yevgeniya I. Gershanovich
Rok vydání:	1997
Předmět:	Chemistry Gaussian Energetics Diatomic molecule Energy analysis symbols.namesake Metastability Halogen symbols Physical chemistry Amine gas treating Emission spectrum Physical and Theoretical Chemistry Atomic physics
Zdroj:	The Journal of Physical Chemistry A. 101:840-848
ISSN:	1520-5215 1089-5639
Popis:	The collisions of NFCl2 with the metastable species Ar(3P0,2), He(23S, 21S), and N2(3Σ+u) and of NF2Cl and NCl3 with Ar(3P0,2) were carried out using a discharge flow system, and diatomic product channels were identified on the basis of emission from the fragments. The mechanisms for these reactions were determined from the emission spectra of the products, the energy available in the reacting species and released in the fragments, and the conservation of spin angular momentum. To carry out the energy analysis, the ΔHform's of NF2Cl, NFCl2, and NCl3 were calculated using G1 and G2 methods with Gaussian 94, yielding average theoretical values of −5.3, 23.0, and 48.3 kcal/mol, respectively. These values are compared to estimated experimental ΔHform's which have been reported for NF2Cl and NCl3.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2cc3aa73c493fc4b06e36c7736ff085a https://doi.org/10.1021/jp961790v Zobrazit plný text záznamu