Theoretical spectroscopic investigations of HNSq and HSNq (q = 0, +1, −1) in the gas phase
We performed accurate ab initio investigations of the geometric parameters and the vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and cations. We used standard and explicitly correlated coupled cluster approaches in connection with large basis sets. At the highes...
Gespeichert in:
Veröffentlicht in: | The Journal of chemical physics 2014-06, Vol.140 (24) |
---|---|
Hauptverfasser: | , , , , , , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
container_end_page | |
---|---|
container_issue | 24 |
container_start_page | |
container_title | The Journal of chemical physics |
container_volume | 140 |
creator | Ben Yaghlane, S. Jaidane, N.-E. Cotton, C. E. Francisco, J. S. Al Mogren, M. M. Linguerri, R. Hochlaf, M. |
description | We performed accurate ab initio investigations of the geometric parameters and the vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and cations. We used standard and explicitly correlated coupled cluster approaches in connection with large basis sets. At the highest levels of description, we show that results nicely approach those obtained at the complete basis set limit. Moreover, we generated the three-dimensional potential energy surfaces (3D PESs) for these molecular entities at the coupled cluster level with singles and doubles and a perturbative treatment of triple excitations, along with a basis set of augmented quintuple-zeta quality (aug-cc-pV5Z). A full set of spectroscopic constants are deduced from these potentials by applying perturbation theory. In addition, these 3D PESs are incorporated into variational treatment of the nuclear motions. The pattern of the lowest vibrational levels and corresponding wavefunctions, up to around 4000 cm−1 above the corresponding potential energy minimum, is presented for the first time. |
doi_str_mv | 10.1063/1.4883915 |
format | Article |
fullrecord | <record><control><sourceid>proquest_hal_p</sourceid><recordid>TN_cdi_hal_primary_oai_HAL_hal_01078645v1</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2126583078</sourcerecordid><originalsourceid>FETCH-LOGICAL-c287t-39c7e41381700f6819930af1a7a1a00c1d816d33baba29e9f6168260c2ea92473</originalsourceid><addsrcrecordid>eNpFkM9KAzEQh4MoWKsH3yDgxWK3ziTbbHLwUIq6QqmH1psQ0jTb3VL3X7YF38Czj-iTuKVFTwPD9_uY-RFyjTBAEPweB6GUXOHwhHQQpAoioeCUdAAYBkqAOCcX3q8BACMWdsj7PHVF7ZrMmg31pbNNXXhblJmlWb5zvslWpsmK3NMiofF0VlGTL2k8m1b0tqIPFPr0Dvv05-sbe22CNqmjK-NpmRrvLslZYjbeXR1nl7w9Pc7HcTB5fX4ZjyaBZTJqAq5s5ELkEiOAREhUioNJ0EQGDYDFpUSx5HxhFoYppxKBQjIBljmjWBjxLukdvKnZ6LLOPkz9qQuT6Xg00fsdIERShMMdtuzNgS3rotq2D-p1sa3z9jzNkImh5C36b7RtHb52yZ8WQe-L1qiPRfNfRMNriA</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2126583078</pqid></control><display><type>article</type><title>Theoretical spectroscopic investigations of HNSq and HSNq (q = 0, +1, −1) in the gas phase</title><source>AIP Journals Complete</source><source>Alma/SFX Local Collection</source><creator>Ben Yaghlane, S. ; Jaidane, N.-E. ; Cotton, C. E. ; Francisco, J. S. ; Al Mogren, M. M. ; Linguerri, R. ; Hochlaf, M.</creator><creatorcontrib>Ben Yaghlane, S. ; Jaidane, N.-E. ; Cotton, C. E. ; Francisco, J. S. ; Al Mogren, M. M. ; Linguerri, R. ; Hochlaf, M.</creatorcontrib><description>We performed accurate ab initio investigations of the geometric parameters and the vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and cations. We used standard and explicitly correlated coupled cluster approaches in connection with large basis sets. At the highest levels of description, we show that results nicely approach those obtained at the complete basis set limit. Moreover, we generated the three-dimensional potential energy surfaces (3D PESs) for these molecular entities at the coupled cluster level with singles and doubles and a perturbative treatment of triple excitations, along with a basis set of augmented quintuple-zeta quality (aug-cc-pV5Z). A full set of spectroscopic constants are deduced from these potentials by applying perturbation theory. In addition, these 3D PESs are incorporated into variational treatment of the nuclear motions. The pattern of the lowest vibrational levels and corresponding wavefunctions, up to around 4000 cm−1 above the corresponding potential energy minimum, is presented for the first time.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4883915</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Chemical Sciences ; Clusters ; or physical chemistry ; Perturbation theory ; Potential energy ; Spectroscopy ; Theoretical and ; Vapor phases ; Wave functions</subject><ispartof>The Journal of chemical physics, 2014-06, Vol.140 (24)</ispartof><rights>2014 AIP Publishing LLC.</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c287t-39c7e41381700f6819930af1a7a1a00c1d816d33baba29e9f6168260c2ea92473</citedby><cites>FETCH-LOGICAL-c287t-39c7e41381700f6819930af1a7a1a00c1d816d33baba29e9f6168260c2ea92473</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,881,27901,27902</link.rule.ids><backlink>$$Uhttps://hal.science/hal-01078645$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Ben Yaghlane, S.</creatorcontrib><creatorcontrib>Jaidane, N.-E.</creatorcontrib><creatorcontrib>Cotton, C. E.</creatorcontrib><creatorcontrib>Francisco, J. S.</creatorcontrib><creatorcontrib>Al Mogren, M. M.</creatorcontrib><creatorcontrib>Linguerri, R.</creatorcontrib><creatorcontrib>Hochlaf, M.</creatorcontrib><title>Theoretical spectroscopic investigations of HNSq and HSNq (q = 0, +1, −1) in the gas phase</title><title>The Journal of chemical physics</title><description>We performed accurate ab initio investigations of the geometric parameters and the vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and cations. We used standard and explicitly correlated coupled cluster approaches in connection with large basis sets. At the highest levels of description, we show that results nicely approach those obtained at the complete basis set limit. Moreover, we generated the three-dimensional potential energy surfaces (3D PESs) for these molecular entities at the coupled cluster level with singles and doubles and a perturbative treatment of triple excitations, along with a basis set of augmented quintuple-zeta quality (aug-cc-pV5Z). A full set of spectroscopic constants are deduced from these potentials by applying perturbation theory. In addition, these 3D PESs are incorporated into variational treatment of the nuclear motions. The pattern of the lowest vibrational levels and corresponding wavefunctions, up to around 4000 cm−1 above the corresponding potential energy minimum, is presented for the first time.</description><subject>Chemical Sciences</subject><subject>Clusters</subject><subject>or physical chemistry</subject><subject>Perturbation theory</subject><subject>Potential energy</subject><subject>Spectroscopy</subject><subject>Theoretical and</subject><subject>Vapor phases</subject><subject>Wave functions</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNpFkM9KAzEQh4MoWKsH3yDgxWK3ziTbbHLwUIq6QqmH1psQ0jTb3VL3X7YF38Czj-iTuKVFTwPD9_uY-RFyjTBAEPweB6GUXOHwhHQQpAoioeCUdAAYBkqAOCcX3q8BACMWdsj7PHVF7ZrMmg31pbNNXXhblJmlWb5zvslWpsmK3NMiofF0VlGTL2k8m1b0tqIPFPr0Dvv05-sbe22CNqmjK-NpmRrvLslZYjbeXR1nl7w9Pc7HcTB5fX4ZjyaBZTJqAq5s5ELkEiOAREhUioNJ0EQGDYDFpUSx5HxhFoYppxKBQjIBljmjWBjxLukdvKnZ6LLOPkz9qQuT6Xg00fsdIERShMMdtuzNgS3rotq2D-p1sa3z9jzNkImh5C36b7RtHb52yZ8WQe-L1qiPRfNfRMNriA</recordid><startdate>20140628</startdate><enddate>20140628</enddate><creator>Ben Yaghlane, S.</creator><creator>Jaidane, N.-E.</creator><creator>Cotton, C. E.</creator><creator>Francisco, J. S.</creator><creator>Al Mogren, M. M.</creator><creator>Linguerri, R.</creator><creator>Hochlaf, M.</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>1XC</scope></search><sort><creationdate>20140628</creationdate><title>Theoretical spectroscopic investigations of HNSq and HSNq (q = 0, +1, −1) in the gas phase</title><author>Ben Yaghlane, S. ; Jaidane, N.-E. ; Cotton, C. E. ; Francisco, J. S. ; Al Mogren, M. M. ; Linguerri, R. ; Hochlaf, M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c287t-39c7e41381700f6819930af1a7a1a00c1d816d33baba29e9f6168260c2ea92473</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Chemical Sciences</topic><topic>Clusters</topic><topic>or physical chemistry</topic><topic>Perturbation theory</topic><topic>Potential energy</topic><topic>Spectroscopy</topic><topic>Theoretical and</topic><topic>Vapor phases</topic><topic>Wave functions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ben Yaghlane, S.</creatorcontrib><creatorcontrib>Jaidane, N.-E.</creatorcontrib><creatorcontrib>Cotton, C. E.</creatorcontrib><creatorcontrib>Francisco, J. S.</creatorcontrib><creatorcontrib>Al Mogren, M. M.</creatorcontrib><creatorcontrib>Linguerri, R.</creatorcontrib><creatorcontrib>Hochlaf, M.</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ben Yaghlane, S.</au><au>Jaidane, N.-E.</au><au>Cotton, C. E.</au><au>Francisco, J. S.</au><au>Al Mogren, M. M.</au><au>Linguerri, R.</au><au>Hochlaf, M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical spectroscopic investigations of HNSq and HSNq (q = 0, +1, −1) in the gas phase</atitle><jtitle>The Journal of chemical physics</jtitle><date>2014-06-28</date><risdate>2014</risdate><volume>140</volume><issue>24</issue><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>We performed accurate ab initio investigations of the geometric parameters and the vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and cations. We used standard and explicitly correlated coupled cluster approaches in connection with large basis sets. At the highest levels of description, we show that results nicely approach those obtained at the complete basis set limit. Moreover, we generated the three-dimensional potential energy surfaces (3D PESs) for these molecular entities at the coupled cluster level with singles and doubles and a perturbative treatment of triple excitations, along with a basis set of augmented quintuple-zeta quality (aug-cc-pV5Z). A full set of spectroscopic constants are deduced from these potentials by applying perturbation theory. In addition, these 3D PESs are incorporated into variational treatment of the nuclear motions. The pattern of the lowest vibrational levels and corresponding wavefunctions, up to around 4000 cm−1 above the corresponding potential energy minimum, is presented for the first time.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4883915</doi></addata></record> |
fulltext | fulltext |
identifier | ISSN: 0021-9606 |
ispartof | The Journal of chemical physics, 2014-06, Vol.140 (24) |
issn | 0021-9606 1089-7690 |
language | eng |
recordid | cdi_hal_primary_oai_HAL_hal_01078645v1 |
source | AIP Journals Complete; Alma/SFX Local Collection |
subjects | Chemical Sciences Clusters or physical chemistry Perturbation theory Potential energy Spectroscopy Theoretical and Vapor phases Wave functions |
title | Theoretical spectroscopic investigations of HNSq and HSNq (q = 0, +1, −1) in the gas phase |
url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-05T22%3A24%3A15IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_hal_p&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Theoretical%20spectroscopic%20investigations%20of%20HNSq%20and%20HSNq%20(q%20=%200,%20+1,%20%E2%88%921)%20in%20the%20gas%20phase&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Ben%20Yaghlane,%20S.&rft.date=2014-06-28&rft.volume=140&rft.issue=24&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.4883915&rft_dat=%3Cproquest_hal_p%3E2126583078%3C/proquest_hal_p%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2126583078&rft_id=info:pmid/&rfr_iscdi=true |