eprintid: 18072
rev_number: 27
userid: 1419
dir: disk0/00/01/80/72
datestamp: 2013-04-08 17:21:22
lastmod: 2021-06-12 22:55:24
status_changed: 2013-04-08 17:21:22
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Myshakin, EM
creators_name: Jordan, KD
creators_name: Sibert, EL
creators_name: Johnson, MA
creators_email: 
creators_email: jordan@pitt.edu
creators_email: 
creators_email: 
creators_id: 
creators_id: JORDAN
creators_id: 
creators_id: 
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
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
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.
date: 2003-11-15
date_type: published
publication: Journal of Chemical Physics
volume: 119
number: 19
pagerange: 10138 - 10145
refereed: TRUE
issn: 0021-9606
id_number: 10.1063/1.1616918
citation:   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     
document_url: http://d-scholarship-dev.library.pitt.edu/18072/1/licence.txt