Calculating molecular Rydberg states using the one-particle Green's function: Application to HCO and C ( N H 2 ) 3
A simple but accurate and computationally efficient method for routine ab initio calculations of molecular Rydberg states is described. The method, which can be applied to Rydberg states associated with a nondegenerate ion core, consists in the self-consistent solution of an effective one-electron p...
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Veröffentlicht in: | The Journal of chemical physics 2005-11, Vol.123 (19), p.194310-194310-8 |
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container_issue | 19 |
container_start_page | 194310 |
container_title | The Journal of chemical physics |
container_volume | 123 |
creator | Feuerbacher, Sven Santra, Robin |
description | A simple but accurate and computationally efficient method for routine
ab initio
calculations of molecular Rydberg states is described. The method, which can be applied to Rydberg states associated with a nondegenerate ion core, consists in the self-consistent solution of an effective one-electron problem. First, the restricted Hartree-Fock problem of the ion core is solved. The orbital energies and certain two-electron Coulomb matrix elements with respect to the molecular orbital basis are then used to construct an energy-dependent many-body correction to the Hartree-Fock mean field. This correction is derived from the Dyson equation satisfied by the one-particle Green's function. The method is applied to calculate Rydberg potential-energy curves of HCO. The presented data confirm and extend recent large-scale multireference configuration-interaction calculations and help develop a detailed theoretical description of the astrophysically important dissociative recombination of a low-energy electron with
H
C
O
+
. As further illustration of the utility of the method, the first
ab initio
calculations of the excited states of an electron bound to the guanidinium cation
[
C
(
N
H
2
)
3
]
+
are reported. |
doi_str_mv | 10.1063/1.2122687 |
format | Article |
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ab initio
calculations of molecular Rydberg states is described. The method, which can be applied to Rydberg states associated with a nondegenerate ion core, consists in the self-consistent solution of an effective one-electron problem. First, the restricted Hartree-Fock problem of the ion core is solved. The orbital energies and certain two-electron Coulomb matrix elements with respect to the molecular orbital basis are then used to construct an energy-dependent many-body correction to the Hartree-Fock mean field. This correction is derived from the Dyson equation satisfied by the one-particle Green's function. The method is applied to calculate Rydberg potential-energy curves of HCO. The presented data confirm and extend recent large-scale multireference configuration-interaction calculations and help develop a detailed theoretical description of the astrophysically important dissociative recombination of a low-energy electron with
H
C
O
+
. As further illustration of the utility of the method, the first
ab initio
calculations of the excited states of an electron bound to the guanidinium cation
[
C
(
N
H
2
)
3
]
+
are reported.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2122687</identifier><identifier>PMID: 16321091</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2005-11, Vol.123 (19), p.194310-194310-8</ispartof><rights>2005 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c253t-fa8f2a47d808160645f62640afa729e1759855e72b02e47ecdabe25d70c949b23</citedby><cites>FETCH-LOGICAL-c253t-fa8f2a47d808160645f62640afa729e1759855e72b02e47ecdabe25d70c949b23</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,795,1560,4513,27926,27927</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16321091$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Feuerbacher, Sven</creatorcontrib><creatorcontrib>Santra, Robin</creatorcontrib><title>Calculating molecular Rydberg states using the one-particle Green's function: Application to HCO and C ( N H 2 ) 3</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>A simple but accurate and computationally efficient method for routine
ab initio
calculations of molecular Rydberg states is described. The method, which can be applied to Rydberg states associated with a nondegenerate ion core, consists in the self-consistent solution of an effective one-electron problem. First, the restricted Hartree-Fock problem of the ion core is solved. The orbital energies and certain two-electron Coulomb matrix elements with respect to the molecular orbital basis are then used to construct an energy-dependent many-body correction to the Hartree-Fock mean field. This correction is derived from the Dyson equation satisfied by the one-particle Green's function. The method is applied to calculate Rydberg potential-energy curves of HCO. The presented data confirm and extend recent large-scale multireference configuration-interaction calculations and help develop a detailed theoretical description of the astrophysically important dissociative recombination of a low-energy electron with
H
C
O
+
. As further illustration of the utility of the method, the first
ab initio
calculations of the excited states of an electron bound to the guanidinium cation
[
C
(
N
H
2
)
3
]
+
are reported.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNp1kEtLxDAUhYMozvhY-AfkrnwsqknaJo0LYSg6IwwOiK5Lmt5qpdPWJF347506Fd24uhzux4HzEXLC6BWjIrxmV5xxLhK5Q6aMJiqQQtFdMqWUs0AJKibkwLl3SimTPNonEyZCzqhiU2JTXZu-1r5qXmHd1jgEC0-fRY72FZzXHh30bnj7N4S2waDT1lemRphbxObcQdk3xldtcwOzrqsro4cAvoVFugLdFJDCBTzCAjhcQnhE9kpdOzwe7yF5ub97ThfBcjV_SGfLwPA49EGpk5LrSBYJTdhmQxSXgouI6lJLrpDJWCVxjJLnlGMk0RQ6Rx4XkhoVqZyHh-Rs29vZ9qNH57N15QzWtW6w7V0mkiQOIzWAl1vQ2NY5i2XW2Wqt7WfGaDYIzlg2Ct6wp2Npn6-x-CVHoxvgdgs4U_lvEf-3_XGf_bgPvwBg84ha</recordid><startdate>20051115</startdate><enddate>20051115</enddate><creator>Feuerbacher, Sven</creator><creator>Santra, Robin</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20051115</creationdate><title>Calculating molecular Rydberg states using the one-particle Green's function: Application to HCO and C ( N H 2 ) 3</title><author>Feuerbacher, Sven ; Santra, Robin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c253t-fa8f2a47d808160645f62640afa729e1759855e72b02e47ecdabe25d70c949b23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Feuerbacher, Sven</creatorcontrib><creatorcontrib>Santra, Robin</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Feuerbacher, Sven</au><au>Santra, Robin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Calculating molecular Rydberg states using the one-particle Green's function: Application to HCO and C ( N H 2 ) 3</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2005-11-15</date><risdate>2005</risdate><volume>123</volume><issue>19</issue><spage>194310</spage><epage>194310-8</epage><pages>194310-194310-8</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A simple but accurate and computationally efficient method for routine
ab initio
calculations of molecular Rydberg states is described. The method, which can be applied to Rydberg states associated with a nondegenerate ion core, consists in the self-consistent solution of an effective one-electron problem. First, the restricted Hartree-Fock problem of the ion core is solved. The orbital energies and certain two-electron Coulomb matrix elements with respect to the molecular orbital basis are then used to construct an energy-dependent many-body correction to the Hartree-Fock mean field. This correction is derived from the Dyson equation satisfied by the one-particle Green's function. The method is applied to calculate Rydberg potential-energy curves of HCO. The presented data confirm and extend recent large-scale multireference configuration-interaction calculations and help develop a detailed theoretical description of the astrophysically important dissociative recombination of a low-energy electron with
H
C
O
+
. As further illustration of the utility of the method, the first
ab initio
calculations of the excited states of an electron bound to the guanidinium cation
[
C
(
N
H
2
)
3
]
+
are reported.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>16321091</pmid><doi>10.1063/1.2122687</doi><tpages>1</tpages></addata></record> |
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ispartof | The Journal of chemical physics, 2005-11, Vol.123 (19), p.194310-194310-8 |
issn | 0021-9606 1089-7690 |
language | eng |
recordid | cdi_proquest_miscellaneous_68853492 |
source | AIP Journals; AIP Digital Archive |
title | Calculating molecular Rydberg states using the one-particle Green's function: Application to HCO and C ( N H 2 ) 3 |
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