Vibrational relaxation and Bloch-Redfield theory

Vibrational relaxation and Bloch-Redfield theory

Bloch–Redfield theory helps bridge the gap between classical molecular dynamics (MD) simulations and (still unavailable) full quantum-mechanical simulation of processes in condensed media. It allows one to describe quantum processes in terms of a few parameters which can be computed from MD simulati...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 1992-07, Vol.97 (1), p.703-706
Hauptverfasser: FIGUEIRIDO, F. E, LEVY, R. M
Format: Artikel
Sprache:eng
Schlagworte:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 706
container_issue 1
container_start_page 703
container_title The Journal of chemical physics
container_volume 97
creator FIGUEIRIDO, F. E
LEVY, R. M
description Bloch–Redfield theory helps bridge the gap between classical molecular dynamics (MD) simulations and (still unavailable) full quantum-mechanical simulation of processes in condensed media. It allows one to describe quantum processes in terms of a few parameters which can be computed from MD simulations. In this letter we present results which show that it is practical to use Bloch–Redfield theory to describe the relaxation of high-energy (≥kT) vibrational modes and that it gives answers which differ from the classical MD ones.
doi_str_mv 10.1063/1.463566
format Article
fullrecord <record><control><sourceid>pascalfrancis_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1_463566</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>5398182</sourcerecordid><originalsourceid>FETCH-LOGICAL-c254t-f53b20c520aaed730b12e69e9b3e1a48d0b91949a105e6f6ed45f2af4972c0ca3</originalsourceid><addsrcrecordid>eNo9j8lKxEAURQtRMLaCn5CFCzfVvldTUkttnKBBEHUbXmqgI2XSVGVh_71Di6vLhcOBw9g5whLByCtcKiO1MQesQmgtb4yFQ1YBCOTWgDlmJ6W8AwA2QlUM3oY-0zxMI6U6h0Sfv6em0dc3aXIb_hx8HELy9bwJU96dsqNIqYSzv12w17vbl9UDXz_dP66u19wJrWYetewFOC2AKPhGQo8iGBtsLwOSaj30Fq2yhKCDiSZ4paOgqGwjHDiSC3a597o8lZJD7LZ5-KC86xC6n9IOu33pN3qxR7dUHKWYaXRD-ee1tC22Qn4Bu35Rdw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Vibrational relaxation and Bloch-Redfield theory</title><source>AIP Digital Archive</source><creator>FIGUEIRIDO, F. E ; LEVY, R. M</creator><creatorcontrib>FIGUEIRIDO, F. E ; LEVY, R. M</creatorcontrib><description>Bloch–Redfield theory helps bridge the gap between classical molecular dynamics (MD) simulations and (still unavailable) full quantum-mechanical simulation of processes in condensed media. It allows one to describe quantum processes in terms of a few parameters which can be computed from MD simulations. In this letter we present results which show that it is practical to use Bloch–Redfield theory to describe the relaxation of high-energy (≥kT) vibrational modes and that it gives answers which differ from the classical MD ones.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.463566</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Woodbury, NY: American Institute of Physics</publisher><subject>Atomic and molecular physics ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; Physics</subject><ispartof>The Journal of chemical physics, 1992-07, Vol.97 (1), p.703-706</ispartof><rights>1992 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c254t-f53b20c520aaed730b12e69e9b3e1a48d0b91949a105e6f6ed45f2af4972c0ca3</citedby><cites>FETCH-LOGICAL-c254t-f53b20c520aaed730b12e69e9b3e1a48d0b91949a105e6f6ed45f2af4972c0ca3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&amp;idt=5398182$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>FIGUEIRIDO, F. E</creatorcontrib><creatorcontrib>LEVY, R. M</creatorcontrib><title>Vibrational relaxation and Bloch-Redfield theory</title><title>The Journal of chemical physics</title><description>Bloch–Redfield theory helps bridge the gap between classical molecular dynamics (MD) simulations and (still unavailable) full quantum-mechanical simulation of processes in condensed media. It allows one to describe quantum processes in terms of a few parameters which can be computed from MD simulations. In this letter we present results which show that it is practical to use Bloch–Redfield theory to describe the relaxation of high-energy (≥kT) vibrational modes and that it gives answers which differ from the classical MD ones.</description><subject>Atomic and molecular physics</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1992</creationdate><recordtype>article</recordtype><recordid>eNo9j8lKxEAURQtRMLaCn5CFCzfVvldTUkttnKBBEHUbXmqgI2XSVGVh_71Di6vLhcOBw9g5whLByCtcKiO1MQesQmgtb4yFQ1YBCOTWgDlmJ6W8AwA2QlUM3oY-0zxMI6U6h0Sfv6em0dc3aXIb_hx8HELy9bwJU96dsqNIqYSzv12w17vbl9UDXz_dP66u19wJrWYetewFOC2AKPhGQo8iGBtsLwOSaj30Fq2yhKCDiSZ4paOgqGwjHDiSC3a597o8lZJD7LZ5-KC86xC6n9IOu33pN3qxR7dUHKWYaXRD-ee1tC22Qn4Bu35Rdw</recordid><startdate>19920701</startdate><enddate>19920701</enddate><creator>FIGUEIRIDO, F. E</creator><creator>LEVY, R. M</creator><general>American Institute of Physics</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19920701</creationdate><title>Vibrational relaxation and Bloch-Redfield theory</title><author>FIGUEIRIDO, F. E ; LEVY, R. M</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c254t-f53b20c520aaed730b12e69e9b3e1a48d0b91949a105e6f6ed45f2af4972c0ca3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1992</creationdate><topic>Atomic and molecular physics</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>FIGUEIRIDO, F. E</creatorcontrib><creatorcontrib>LEVY, R. M</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>FIGUEIRIDO, F. E</au><au>LEVY, R. M</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Vibrational relaxation and Bloch-Redfield theory</atitle><jtitle>The Journal of chemical physics</jtitle><date>1992-07-01</date><risdate>1992</risdate><volume>97</volume><issue>1</issue><spage>703</spage><epage>706</epage><pages>703-706</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Bloch–Redfield theory helps bridge the gap between classical molecular dynamics (MD) simulations and (still unavailable) full quantum-mechanical simulation of processes in condensed media. It allows one to describe quantum processes in terms of a few parameters which can be computed from MD simulations. In this letter we present results which show that it is practical to use Bloch–Redfield theory to describe the relaxation of high-energy (≥kT) vibrational modes and that it gives answers which differ from the classical MD ones.</abstract><cop>Woodbury, NY</cop><pub>American Institute of Physics</pub><doi>10.1063/1.463566</doi><tpages>4</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 1992-07, Vol.97 (1), p.703-706
issn 0021-9606
1089-7690
language eng
recordid cdi_crossref_primary_10_1063_1_463566
source AIP Digital Archive
subjects Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
title Vibrational relaxation and Bloch-Redfield theory
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T03%3A36%3A43IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-pascalfrancis_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Vibrational%20relaxation%20and%20Bloch-Redfield%20theory&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=FIGUEIRIDO,%20F.%20E&rft.date=1992-07-01&rft.volume=97&rft.issue=1&rft.spage=703&rft.epage=706&rft.pages=703-706&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.463566&rft_dat=%3Cpascalfrancis_cross%3E5398182%3C/pascalfrancis_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true