UAM_Biblioteca | Unified search engine | Scientific Production Portal | UAM Research Data Repository
Universidad Autónoma de Madrid
Biblos-e Archivo
We are onFacebookCanal BiblosYouTubeTwitterPinterestWhatsappInstagram
    • español
    • English
  • English 
    • español
    • English
  • Log in
JavaScript is disabled for your browser. Some features of this site may not work without it.

Search Biblos-e Archivo

Advanced Search

Browse

All of Biblos-e ArchivoCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsFacultiesThis CollectionBy Issue DateAuthorsTitlesSubjectsFaculties

My Account

Log inRegister

Statistics

View Usage Statistics

Help

Information about Biblos-e ArchivoI want to submit my workI want to submit my doctoral thesisFrequently Asked QuestionsCopyrightsFinancial Agencies and OA policy

UAM_Biblioteca

View Item 
  •   Biblos-e Archivo
  • 1 - Producción científica en acceso abierto de la UAM
  • Producción científica en acceso abierto de la UAM
  • View Item
  •   Biblos-e Archivo
  • 1 - Producción científica en acceso abierto de la UAM
  • Producción científica en acceso abierto de la UAM
  • View Item

M3C: A Computational Approach to Describe Statistical Fragmentation of Excited Molecules and Clusters

Author
Aguirre, Néstor F.; Díaz-Tendero Victoria, Sergiountranslated; Hervieux, Paul Antoine; Alcamí Pertejo, Manueluntranslated; Martín García, Fernandountranslated
Entity
UAM. Departamento de Química
Publisher
American Chemical Society
Date
2017-03-14
Citation
10.1021/acs.jctc.6b00984
Journal of Chemical Theory and Computation 13 (2017): 992-1009
 
 
 
ISSN
1549-9618 (print)
DOI
10.1021/acs.jctc.6b00984
Funded by
Work was supported by the MINECO projects FIS2013-42002-R and CTQ2013-43698-P the CAM project NANOFRONTMAG-CM ref S2013/MIT-2850S, and the European COST Action CM1204 XLIC. S.D.-T. gratefully acknowledges the Ramon y Cajal program of the Spanish MINECO. Financial support from the Spanish Ministry of Economy and Competitiveness, through The Maria de Maeztu Programme for Units of Excellence in R&D (MDM-2014-0377) is acknowledged
Project
Gobierno de España. FIS2013-42002; Gobierno de España. CTQ2013-43698; Comunidad de Madrid. S2013/MIT-2850S/NANOFRONTMAG
Editor's Version
http://dx.doi.org/10.1021/acs.jctc.6b00984
Subjects
Fragmentation of Excited Molecules; Clusters; Química
URI
http://hdl.handle.net/10486/680553
Note
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00984
Rights
© 2016 American Chemical Society

Abstract

The Microcanonical Metropolis Monte Carlo method, based on a random sampling of the density of states, is revisited for the study of molecular fragmentation in the gas phase (isolated molecules, atomic and molecular clusters, complex biomolecules, etc.). A random walk or uniform random sampling in the configurational space (atomic positions) and a uniform random sampling of the relative orientation, vibrational energy, and chemical composition of the fragments is used to estimate the density of states of the system, which is continuously updated as the random sampling populates individual states. The validity and usefulness of the method is demonstrated by applying it to evaluate the caloric curve of a weakly bound rare gas cluster (Ar13 ), to interpret the fragmentation of highly excited small neutral and singly positively charged carbon clusters (Cn , n = 5,7,9 and Cn+, n = 4,5) and to simulate the mass spectrum of the acetylene molecule (C2H2 )
Show full item record

Files in this item

Thumbnail
Name
computational_aguirre_jctc_2017_ps.pdf
Size
2.611Mb
Format
PDF

Refworks Export

Delicious Save this on Delicious

Google™ Scholar:Aguirre, Néstor F. - Díaz-Tendero Victoria, Sergio - Hervieux, Paul Antoine - Alcamí Pertejo, Manuel - Martín García, Fernando

This item appears in the following Collection(s)

  • Producción científica en acceso abierto de la UAM [15094]

Related items

Showing items related by title, author, creator and subject.

  • Structure, Ionization and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHq+ m (n = 1 - 5, m = 1 - 4, Q = 0 - 3) 

    Sánchez, Juan P.; Aguirre, Néstor F.; Díaz Tendero, Sergio; Alcamí Pertejo, ManuelAutoridad UAM; Martín García, FernandoAutoridad UAM
    2015-09-07
  • Unusual hydrogen and hydroxyl migration in the fragmentation of excited doubly-positively-charged amino acids in the gas phase 

    Díaz-Tendero Victoria, SergioAutoridad UAM; Piekarski, Dariusz Grzegorz; Alcamí Pertejo, ManuelAutoridad UAM; Martín García, FernandoAutoridad UAM; Maclot, Sylvain; Delaunay, Rudy; Domaracka, Alicja; Rousseau, Patrick; Adoui, Lamri; Huber, Bernd A.
    2015-09-07
  • Breakdown curves of carbon-based molecules for astrochemistry 

    Chabot, Marin; Béroff, K.; Gratier, P.; Jallat, A.; Wakelam, V.; Sanchez, J.P.; Aguirre, N.; Díaz-Tendero Victoria, SergioAutoridad UAM; Alcamí Pertejo, ManuelAutoridad UAM; Martín García, FernandoAutoridad UAM; Hervieux, P.A.
    2015-09-07
All the documents from Biblos-e Archivo are protected by copyrights. Some rights reserved.
Universidad Autónoma de Madrid. Biblioteca
Contact Us | Send Feedback
We are onFacebookCanal BiblosYouTubeTwitterPinterestWhatsappInstagram
 

 

All the documents from Biblos-e Archivo are protected by copyrights. Some rights reserved.
Universidad Autónoma de Madrid. Biblioteca
Contact Us | Send Feedback
We are onFacebookCanal BiblosYouTubeTwitterPinterestWhatsappInstagram