Theoretical vibrational spectra of diformates: Diformate anion

Autor:	Jan K. Kazimirski, Ragnar Larsson, Jan Cz. Dobrowolski, Marek A. Borowiak, Krzysztof Bajdor, Michał H. Jamróz
Rok vydání:	1999
Předmět:	Chemistry Organic Chemistry Matrix isolation Analytical chemistry Ab initio Infrared spectroscopy Potential energy Spectral line Analytical Chemistry Ion Inorganic Chemistry Physical chemistry Spectroscopy Vibrational spectra
Zdroj:	Journal of Molecular Structure. :183-187
ISSN:	0022-2860
DOI:	10.1016/s0022-2860(98)00782-0
Popis:	The IR spectrum of the most stable diformate anion was calculated at the MP2/6-311++G(3df, 3pd), RHF/6-311++G**, and B3PW91/6-311++G** levels. The internal coordinates were defined for the diformate anion and used in potential energy distribution (PED) analysis. The PED analysis of the theoretical spectra form the basis for elucidation of the future matrix isolation IR spectra.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f08ce5c28e9cd6ed07c4a5f6cf8fe022 https://doi.org/10.1016/s0022-2860(98)00782-0 Zobrazit plný text záznamu Full Text from ScienceDirect