relation: http://d-scholarship-dev.library.pitt.edu/18072/
title: 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
creator: Myshakin, EM
creator: Jordan, KD
creator: Sibert, EL
creator: Johnson, MA
description: 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.
date: 2003-11-15
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/18072/1/licence.txt
identifier:   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     
relation: 10.1063/1.1616918