Excitation Number: Characterizing Multiply Excited States

How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and final states are each modeled by a single-determinant wave function. We show that calculated η values lie close to positive integers, leading...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical theory and computation 2018-01, Vol.14 (1), p.9-13
Main Authors: Barca, Giuseppe M. J, Gilbert, Andrew T. B, Gill, Peter M. W
Format: Article
Language:English
Subjects:
Electrons
Excitation
Integers
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-a364t-6ae2cc389b65ccb741a033ce9deb3f4e9a60e59d6384209c2f17ab725bd09ab23
cites cdi_FETCH-LOGICAL-a364t-6ae2cc389b65ccb741a033ce9deb3f4e9a60e59d6384209c2f17ab725bd09ab23
container_end_page 13
container_issue 1
container_start_page 9
container_title Journal of chemical theory and computation
container_volume 14
creator Barca, Giuseppe M. J
Gilbert, Andrew T. B
Gill, Peter M. W
description How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and final states are each modeled by a single-determinant wave function. We show that calculated η values lie close to positive integers, leading to unambiguous assignments of the number of excited electrons. This contrasts with previous definitions of excitation quantities which can lead to mis-assignments. We consider several examples where η provides improved excited-state characterizations.
doi_str_mv 10.1021/acs.jctc.7b00963
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1979970541</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2042228686</sourcerecordid><originalsourceid>FETCH-LOGICAL-a364t-6ae2cc389b65ccb741a033ce9deb3f4e9a60e59d6384209c2f17ab725bd09ab23</originalsourceid><addsrcrecordid>eNp1kDtPwzAURi0EoqWwM6FILAyk2NeOE7OhqjykAgMwW7bjQKo8ip1IlF-P-6ADEtO9w_m-e3UQOiV4TDCQK2X8eG46M041xoLTPTQkCROx4MD3dzvJBujI-znGlDKgh2gAAlIgAEMkpl-m7FRXtk301Nfauuto8qGcMp115XfZvEePfdWVi2oZrVGbRy-Bt_4YHRSq8vZkO0fo7Xb6OrmPZ893D5ObWawoZ13MlQVjaCY0T4zRKSMqvGGsyK2mBbNCcWwTkXOaMcDCQEFSpVNIdI6F0kBH6GLTu3DtZ299J-vSG1tVqrFt7yURqRApThgJ6PkfdN72rgnfScAMADKe8UDhDWVc672zhVy4slZuKQmWK60yaJUrrXKrNUTOtsW9rm2-C_x6DMDlBlhHf4_-2_cDAyuCvQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2042228686</pqid></control><display><type>article</type><title>Excitation Number: Characterizing Multiply Excited States</title><source>American Chemical Society:Jisc Collections:American Chemical Society Read &amp; Publish Agreement 2022-2024 (Reading list)</source><creator>Barca, Giuseppe M. J ; Gilbert, Andrew T. B ; Gill, Peter M. W</creator><creatorcontrib>Barca, Giuseppe M. J ; Gilbert, Andrew T. B ; Gill, Peter M. W</creatorcontrib><description>How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and final states are each modeled by a single-determinant wave function. We show that calculated η values lie close to positive integers, leading to unambiguous assignments of the number of excited electrons. This contrasts with previous definitions of excitation quantities which can lead to mis-assignments. We consider several examples where η provides improved excited-state characterizations.</description><identifier>ISSN: 1549-9618</identifier><identifier>EISSN: 1549-9626</identifier><identifier>DOI: 10.1021/acs.jctc.7b00963</identifier><identifier>PMID: 29272122</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Electrons ; Excitation ; Integers</subject><ispartof>Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.9-13</ispartof><rights>Copyright © 2017 American Chemical Society</rights><rights>Copyright American Chemical Society Jan 9, 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a364t-6ae2cc389b65ccb741a033ce9deb3f4e9a60e59d6384209c2f17ab725bd09ab23</citedby><cites>FETCH-LOGICAL-a364t-6ae2cc389b65ccb741a033ce9deb3f4e9a60e59d6384209c2f17ab725bd09ab23</cites><orcidid>0000-0001-5109-4279 ; 0000-0003-1042-6331</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29272122$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Barca, Giuseppe M. J</creatorcontrib><creatorcontrib>Gilbert, Andrew T. B</creatorcontrib><creatorcontrib>Gill, Peter M. W</creatorcontrib><title>Excitation Number: Characterizing Multiply Excited States</title><title>Journal of chemical theory and computation</title><addtitle>J. Chem. Theory Comput</addtitle><description>How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and final states are each modeled by a single-determinant wave function. We show that calculated η values lie close to positive integers, leading to unambiguous assignments of the number of excited electrons. This contrasts with previous definitions of excitation quantities which can lead to mis-assignments. We consider several examples where η provides improved excited-state characterizations.</description><subject>Electrons</subject><subject>Excitation</subject><subject>Integers</subject><issn>1549-9618</issn><issn>1549-9626</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kDtPwzAURi0EoqWwM6FILAyk2NeOE7OhqjykAgMwW7bjQKo8ip1IlF-P-6ADEtO9w_m-e3UQOiV4TDCQK2X8eG46M041xoLTPTQkCROx4MD3dzvJBujI-znGlDKgh2gAAlIgAEMkpl-m7FRXtk301Nfauuto8qGcMp115XfZvEePfdWVi2oZrVGbRy-Bt_4YHRSq8vZkO0fo7Xb6OrmPZ893D5ObWawoZ13MlQVjaCY0T4zRKSMqvGGsyK2mBbNCcWwTkXOaMcDCQEFSpVNIdI6F0kBH6GLTu3DtZ299J-vSG1tVqrFt7yURqRApThgJ6PkfdN72rgnfScAMADKe8UDhDWVc672zhVy4slZuKQmWK60yaJUrrXKrNUTOtsW9rm2-C_x6DMDlBlhHf4_-2_cDAyuCvQ</recordid><startdate>20180109</startdate><enddate>20180109</enddate><creator>Barca, Giuseppe M. J</creator><creator>Gilbert, Andrew T. B</creator><creator>Gill, Peter M. W</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-5109-4279</orcidid><orcidid>https://orcid.org/0000-0003-1042-6331</orcidid></search><sort><creationdate>20180109</creationdate><title>Excitation Number: Characterizing Multiply Excited States</title><author>Barca, Giuseppe M. J ; Gilbert, Andrew T. B ; Gill, Peter M. W</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a364t-6ae2cc389b65ccb741a033ce9deb3f4e9a60e59d6384209c2f17ab725bd09ab23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Electrons</topic><topic>Excitation</topic><topic>Integers</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Barca, Giuseppe M. J</creatorcontrib><creatorcontrib>Gilbert, Andrew T. B</creatorcontrib><creatorcontrib>Gill, Peter M. W</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts – Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of chemical theory and computation</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Barca, Giuseppe M. J</au><au>Gilbert, Andrew T. B</au><au>Gill, Peter M. W</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Excitation Number: Characterizing Multiply Excited States</atitle><jtitle>Journal of chemical theory and computation</jtitle><addtitle>J. Chem. Theory Comput</addtitle><date>2018-01-09</date><risdate>2018</risdate><volume>14</volume><issue>1</issue><spage>9</spage><epage>13</epage><pages>9-13</pages><issn>1549-9618</issn><eissn>1549-9626</eissn><abstract>How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and final states are each modeled by a single-determinant wave function. We show that calculated η values lie close to positive integers, leading to unambiguous assignments of the number of excited electrons. This contrasts with previous definitions of excitation quantities which can lead to mis-assignments. We consider several examples where η provides improved excited-state characterizations.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>29272122</pmid><doi>10.1021/acs.jctc.7b00963</doi><tpages>5</tpages><orcidid>https://orcid.org/0000-0001-5109-4279</orcidid><orcidid>https://orcid.org/0000-0003-1042-6331</orcidid></addata></record>
fulltext fulltext
identifier ISSN: 1549-9618
ispartof Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.9-13
issn 1549-9618
1549-9626
language eng
recordid cdi_proquest_miscellaneous_1979970541
source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
subjects Electrons
Excitation
Integers
title Excitation Number: Characterizing Multiply Excited States
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-07T20%3A40%3A37IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Excitation%20Number:%20Characterizing%20Multiply%20Excited%20States&rft.jtitle=Journal%20of%20chemical%20theory%20and%20computation&rft.au=Barca,%20Giuseppe%20M.%20J&rft.date=2018-01-09&rft.volume=14&rft.issue=1&rft.spage=9&rft.epage=13&rft.pages=9-13&rft.issn=1549-9618&rft.eissn=1549-9626&rft_id=info:doi/10.1021/acs.jctc.7b00963&rft_dat=%3Cproquest_cross%3E2042228686%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a364t-6ae2cc389b65ccb741a033ce9deb3f4e9a60e59d6384209c2f17ab725bd09ab23%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2042228686&rft_id=info:pmid/29272122&rfr_iscdi=true