Infrared spectra of HOCO+ and of the complex of H2 with CO2− trapped in solid neon

Autor:	Marilyn E. Jacox, Warren E. Thompson
Rok vydání:	2003
Předmět:	chemistry.chemical_classification Infrared General Physics and Astronomy Infrared spectroscopy chemistry.chemical_element Ion Neon chemistry Computational chemistry Excited state Physical chemistry Moiety Density functional theory Compounds of carbon Physical and Theoretical Chemistry
Zdroj:	The Journal of Chemical Physics. 119:10824-10831
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1621383
Popis:	When a Ne:H2:CO2=800:10:1 mixture is codeposited at 4.3 K with neon atoms that have been excited in a microwave discharge, the infrared spectrum of the resulting solid deposit includes not only absorptions characteristic of experiments from which H2 is absent, but also numerous product absorptions that are common to similar experiments on Ne:HCOOH samples. The carriers of these latter absorptions include HCOOH itself, as well as trans-HOCO, HCOOH+, and HCO2−. Detailed isotopic substitution studies confirm the infrared identifications of HCOOH+ and HCO2− and permit the identification of two previously unassigned vibrational fundamentals each of HOCO+ and DOCO+. Density functional calculations for the latter species support the proposed assignments. Evidence is presented for the stabilization of the H2⋯CO2− anion complex, in which the H2 moiety becomes infrared-active. The processes that result in the stabilization of these products are considered.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fd4c1bebcd5f4a5ee9fd883e5d8781f5 https://doi.org/10.1063/1.1621383 Zobrazit plný text záznamu