eprintid: 18058
rev_number: 22
userid: 1419
dir: disk0/00/01/80/58
datestamp: 2013-04-08 17:26:50
lastmod: 2021-06-13 00:55:56
status_changed: 2013-04-08 17:26:50
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Liu, H
creators_name: Jordan, KD
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: JORDAN
title: Finite temperature properties of (CO<inf>2</inf>)<inf>n</inf> clusters
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: The parallel-tempering Monte Carlo procedure is used to characterize the (CO2)n, n = 6, 8, 13, and 19, clusters. The heat capacity curves of the n = 13 and 19 clusters are found to have pronounced peaks that can be associated with cluster melting. In addition, there is evidence of a low temperature "solid ↔ solid" transition in the case of (CO2)19. The low-energy minima and rearrangement pathways are determined and used to examine the complexity of the potential energy surfaces of the clusters.
date: 2003-07-31
date_type: published
publication: Journal of Physical Chemistry A
volume: 107
number: 30
pagerange: 5703 - 5709
refereed: TRUE
issn: 1089-5639
id_number: 10.1021/jp0345295
citation:   Liu, H and Jordan, KD  (2003) Finite temperature properties of (CO<inf>2</inf>)<inf>n</inf> clusters.  Journal of Physical Chemistry A, 107 (30).  5703 - 5709.  ISSN 1089-5639     
document_url: http://d-scholarship-dev.library.pitt.edu/18058/1/licence.txt