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Large anharmonic effects in the infrared spectra of the symmetrical CH<inf>3</inf>NO<inf>2</inf><sup>-</sup>·(H<inf>2</inf>O) and CH<inf>3</inf>CO<inf>2</inf><sup>-</sup>·(H<inf>2</inf>O) complexes

Myshakin, EM and Jordan, KD and Sibert, EL and Johnson, MA (2003) Large anharmonic effects in the infrared spectra of the symmetrical CH<inf>3</inf>NO<inf>2</inf><sup>-</sup>·(H<inf>2</inf>O) and CH<inf>3</inf>CO<inf>2</inf><sup>-</sup>·(H<inf>2</inf>O) complexes. Journal of Chemical Physics, 119 (19). 10138 - 10145. ISSN 0021-9606

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Abstract

The MP2 method was used to optimize the geometries and to compute the quadratic and cubic force constants of CH3NO2-·(H2O) and CH3CO2-·(H2O). These were used to calculate the vibrational spectra and to identify the dominant couplings between fundamentals and various overtones and combination states. Near quantitative agreement was found between theory and experiment in both the CH and OH stretch regions of the spectra.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Myshakin, EM
Jordan, KDjordan@pitt.eduJORDAN
Sibert, EL
Johnson, MA
Date: 15 November 2003
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 119
Number: 19
Page Range: 10138 - 10145
DOI or Unique Handle: 10.1063/1.1616918
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
Date Deposited: 08 Apr 2013 17:21
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/18072

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