Loading…
THE REMARKABLE MONOBRIDGED STRUCTURE OF SI2H2
Inspired by the observation of a monobridged structure of Si2H2 by Cordonnier et al. via microwave spectroscopy (see the following paper), we have reinvestigated the Si2H2 singlet state potential energy surface using large basis sets and extensively correlated wave functions. Coupled-cluster single,...
Saved in:
Published in: | The Journal of chemical physics 1992-12, Vol.97 (11), p.7990-7998 |
---|---|
Main Authors: | , |
Format: | Article |
Language: | English |
Subjects: | |
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-c320t-c865dde0a6fab6d0f74cd875a0512cc4ffc82d4baa2a8f3e9206d798f3b0f1c73 |
---|---|
cites | cdi_FETCH-LOGICAL-c320t-c865dde0a6fab6d0f74cd875a0512cc4ffc82d4baa2a8f3e9206d798f3b0f1c73 |
container_end_page | 7998 |
container_issue | 11 |
container_start_page | 7990 |
container_title | The Journal of chemical physics |
container_volume | 97 |
creator | GREV, RS SCHAEFER, HF |
description | Inspired by the observation of a monobridged structure of Si2H2 by Cordonnier et al. via microwave spectroscopy (see the following paper), we have reinvestigated the Si2H2 singlet state potential energy surface using large basis sets and extensively correlated wave functions. Coupled-cluster single, double, and (perturbative) triple excitation methods [CCSD(T)] in conjunction with a triple-zeta 2df (TZ2df) basis set on silicon and a triple zeta with two sets of polarization (TZ2P) basis set on hydrogen predict that the monobridged Si(H)SiH structure is indeed a minimum; in fact, Si(H)SiH is the second most stable Si2H2 isomer, as suggested by a recent theoretical study [B. T. Colegrove and H. F. Schaefer, J. Phys. Chem. 94, 5593 (1990)]. The predicted Si(H)SiH geometrical structure-which exhibits the shortest SiSi bond distance of any molecule characterized to date-and hence the rotational constants, as well as the quartic centrifugal distortion constants are in good agreement with the experimental data. We have located transition states between these pairs of minima-disilavinylidene H2SiSi and monobridged Si(H)SiH; monobridged and dibridged Si(H2)Si; trans-HSiSiH and monobridged. We predict Si(H)SiH to lie 8.7 kcal mol-1 above Si(H2)Si, with the transition state between them 3.7 kcal mol-1 higher. H2SiSi is predicted to lie 11.6 kcal mol-1 above Si(H2)Si and the transition state barrier between H2SiSi and Si(H)SiH is 2.4 kcal mol-1 above H2SiSi. Predictions of absolute 0 K heats of formation for the various structures are presented. |
doi_str_mv | 10.1063/1.463422 |
format | article |
fullrecord | <record><control><sourceid>pascalfrancis_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1_463422</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>4443206</sourcerecordid><originalsourceid>FETCH-LOGICAL-c320t-c865dde0a6fab6d0f74cd875a0512cc4ffc82d4baa2a8f3e9206d798f3b0f1c73</originalsourceid><addsrcrecordid>eNqN0E1rg0AQBuCltNA0LfQneOihUExn13XXPRpjPkhSwehZ1nUXLKkG11D672uw5NzTzOGZYd5B6BnDDAPz3vGMMo8ScoMmGALhcibgFk0ACHYFA3aPHqz9BADMCZ0gN1vHThrvw3Qbznexs08-knm6WazihXPI0jzK8jR2kqVz2JA1eUR3Rh6tfvqrU5Qv4yxau7tktYnCnas8Ar2rAuZXlQbJjCxZBYZTVQXcl-BjohQ1RgWkoqWURAbG04IAq7gY2hIMVtybotdxr-paazttilNXf8nup8BQXGIWuBhjDvRlpCdplTyaTjaqtldPKR1OYgMLRvaty9ZYVetG6asKsRBkG3Jgl8fQqO5lX7dN1J6bfhh9-_-o9wskMW0y</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>THE REMARKABLE MONOBRIDGED STRUCTURE OF SI2H2</title><source>Web of Science - Science Citation Index Expanded - 1992<img src="https://exlibris-pub.s3.amazonaws.com/fromwos-v2.jpg" /></source><source>American Institute of Physics</source><creator>GREV, RS ; SCHAEFER, HF</creator><creatorcontrib>GREV, RS ; SCHAEFER, HF</creatorcontrib><description>Inspired by the observation of a monobridged structure of Si2H2 by Cordonnier et al. via microwave spectroscopy (see the following paper), we have reinvestigated the Si2H2 singlet state potential energy surface using large basis sets and extensively correlated wave functions. Coupled-cluster single, double, and (perturbative) triple excitation methods [CCSD(T)] in conjunction with a triple-zeta 2df (TZ2df) basis set on silicon and a triple zeta with two sets of polarization (TZ2P) basis set on hydrogen predict that the monobridged Si(H)SiH structure is indeed a minimum; in fact, Si(H)SiH is the second most stable Si2H2 isomer, as suggested by a recent theoretical study [B. T. Colegrove and H. F. Schaefer, J. Phys. Chem. 94, 5593 (1990)]. The predicted Si(H)SiH geometrical structure-which exhibits the shortest SiSi bond distance of any molecule characterized to date-and hence the rotational constants, as well as the quartic centrifugal distortion constants are in good agreement with the experimental data. We have located transition states between these pairs of minima-disilavinylidene H2SiSi and monobridged Si(H)SiH; monobridged and dibridged Si(H2)Si; trans-HSiSiH and monobridged. We predict Si(H)SiH to lie 8.7 kcal mol-1 above Si(H2)Si, with the transition state between them 3.7 kcal mol-1 higher. H2SiSi is predicted to lie 11.6 kcal mol-1 above Si(H2)Si and the transition state barrier between H2SiSi and Si(H)SiH is 2.4 kcal mol-1 above H2SiSi. Predictions of absolute 0 K heats of formation for the various structures are presented.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.463422</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>WOODBURY: Amer Inst Physics</publisher><subject>Atomic and molecular physics ; Chemistry ; Chemistry, Physical ; Electron correlation calculations for atoms and molecules ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; Physical Sciences ; Physics ; Physics, Atomic, Molecular & Chemical ; Science & Technology</subject><ispartof>The Journal of chemical physics, 1992-12, Vol.97 (11), p.7990-7998</ispartof><rights>1993 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>true</woscitedreferencessubscribed><woscitedreferencescount>134</woscitedreferencescount><woscitedreferencesoriginalsourcerecordid>wosA1992KA70600014</woscitedreferencesoriginalsourcerecordid><citedby>FETCH-LOGICAL-c320t-c865dde0a6fab6d0f74cd875a0512cc4ffc82d4baa2a8f3e9206d798f3b0f1c73</citedby><cites>FETCH-LOGICAL-c320t-c865dde0a6fab6d0f74cd875a0512cc4ffc82d4baa2a8f3e9206d798f3b0f1c73</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,788,790,27225,27957,27958</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=4443206$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>GREV, RS</creatorcontrib><creatorcontrib>SCHAEFER, HF</creatorcontrib><title>THE REMARKABLE MONOBRIDGED STRUCTURE OF SI2H2</title><title>The Journal of chemical physics</title><addtitle>J CHEM PHYS</addtitle><description>Inspired by the observation of a monobridged structure of Si2H2 by Cordonnier et al. via microwave spectroscopy (see the following paper), we have reinvestigated the Si2H2 singlet state potential energy surface using large basis sets and extensively correlated wave functions. Coupled-cluster single, double, and (perturbative) triple excitation methods [CCSD(T)] in conjunction with a triple-zeta 2df (TZ2df) basis set on silicon and a triple zeta with two sets of polarization (TZ2P) basis set on hydrogen predict that the monobridged Si(H)SiH structure is indeed a minimum; in fact, Si(H)SiH is the second most stable Si2H2 isomer, as suggested by a recent theoretical study [B. T. Colegrove and H. F. Schaefer, J. Phys. Chem. 94, 5593 (1990)]. The predicted Si(H)SiH geometrical structure-which exhibits the shortest SiSi bond distance of any molecule characterized to date-and hence the rotational constants, as well as the quartic centrifugal distortion constants are in good agreement with the experimental data. We have located transition states between these pairs of minima-disilavinylidene H2SiSi and monobridged Si(H)SiH; monobridged and dibridged Si(H2)Si; trans-HSiSiH and monobridged. We predict Si(H)SiH to lie 8.7 kcal mol-1 above Si(H2)Si, with the transition state between them 3.7 kcal mol-1 higher. H2SiSi is predicted to lie 11.6 kcal mol-1 above Si(H2)Si and the transition state barrier between H2SiSi and Si(H)SiH is 2.4 kcal mol-1 above H2SiSi. Predictions of absolute 0 K heats of formation for the various structures are presented.</description><subject>Atomic and molecular physics</subject><subject>Chemistry</subject><subject>Chemistry, Physical</subject><subject>Electron correlation calculations for atoms and molecules</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physical Sciences</subject><subject>Physics</subject><subject>Physics, Atomic, Molecular & Chemical</subject><subject>Science & Technology</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1992</creationdate><recordtype>article</recordtype><sourceid>EZCTM</sourceid><recordid>eNqN0E1rg0AQBuCltNA0LfQneOihUExn13XXPRpjPkhSwehZ1nUXLKkG11D672uw5NzTzOGZYd5B6BnDDAPz3vGMMo8ScoMmGALhcibgFk0ACHYFA3aPHqz9BADMCZ0gN1vHThrvw3Qbznexs08-knm6WazihXPI0jzK8jR2kqVz2JA1eUR3Rh6tfvqrU5Qv4yxau7tktYnCnas8Ar2rAuZXlQbJjCxZBYZTVQXcl-BjohQ1RgWkoqWURAbG04IAq7gY2hIMVtybotdxr-paazttilNXf8nup8BQXGIWuBhjDvRlpCdplTyaTjaqtldPKR1OYgMLRvaty9ZYVetG6asKsRBkG3Jgl8fQqO5lX7dN1J6bfhh9-_-o9wskMW0y</recordid><startdate>19921201</startdate><enddate>19921201</enddate><creator>GREV, RS</creator><creator>SCHAEFER, HF</creator><general>Amer Inst Physics</general><general>American Institute of Physics</general><scope>BLEPL</scope><scope>DTL</scope><scope>EZCTM</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19921201</creationdate><title>THE REMARKABLE MONOBRIDGED STRUCTURE OF SI2H2</title><author>GREV, RS ; SCHAEFER, HF</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c320t-c865dde0a6fab6d0f74cd875a0512cc4ffc82d4baa2a8f3e9206d798f3b0f1c73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1992</creationdate><topic>Atomic and molecular physics</topic><topic>Chemistry</topic><topic>Chemistry, Physical</topic><topic>Electron correlation calculations for atoms and molecules</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physical Sciences</topic><topic>Physics</topic><topic>Physics, Atomic, Molecular & Chemical</topic><topic>Science & Technology</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>GREV, RS</creatorcontrib><creatorcontrib>SCHAEFER, HF</creatorcontrib><collection>Web of Science Core Collection</collection><collection>Science Citation Index Expanded</collection><collection>Web of Science - Science Citation Index Expanded - 1992</collection><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>GREV, RS</au><au>SCHAEFER, HF</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>THE REMARKABLE MONOBRIDGED STRUCTURE OF SI2H2</atitle><jtitle>The Journal of chemical physics</jtitle><stitle>J CHEM PHYS</stitle><date>1992-12-01</date><risdate>1992</risdate><volume>97</volume><issue>11</issue><spage>7990</spage><epage>7998</epage><pages>7990-7998</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Inspired by the observation of a monobridged structure of Si2H2 by Cordonnier et al. via microwave spectroscopy (see the following paper), we have reinvestigated the Si2H2 singlet state potential energy surface using large basis sets and extensively correlated wave functions. Coupled-cluster single, double, and (perturbative) triple excitation methods [CCSD(T)] in conjunction with a triple-zeta 2df (TZ2df) basis set on silicon and a triple zeta with two sets of polarization (TZ2P) basis set on hydrogen predict that the monobridged Si(H)SiH structure is indeed a minimum; in fact, Si(H)SiH is the second most stable Si2H2 isomer, as suggested by a recent theoretical study [B. T. Colegrove and H. F. Schaefer, J. Phys. Chem. 94, 5593 (1990)]. The predicted Si(H)SiH geometrical structure-which exhibits the shortest SiSi bond distance of any molecule characterized to date-and hence the rotational constants, as well as the quartic centrifugal distortion constants are in good agreement with the experimental data. We have located transition states between these pairs of minima-disilavinylidene H2SiSi and monobridged Si(H)SiH; monobridged and dibridged Si(H2)Si; trans-HSiSiH and monobridged. We predict Si(H)SiH to lie 8.7 kcal mol-1 above Si(H2)Si, with the transition state between them 3.7 kcal mol-1 higher. H2SiSi is predicted to lie 11.6 kcal mol-1 above Si(H2)Si and the transition state barrier between H2SiSi and Si(H)SiH is 2.4 kcal mol-1 above H2SiSi. Predictions of absolute 0 K heats of formation for the various structures are presented.</abstract><cop>WOODBURY</cop><pub>Amer Inst Physics</pub><doi>10.1063/1.463422</doi><tpages>9</tpages></addata></record> |
fulltext | fulltext |
identifier | ISSN: 0021-9606 |
ispartof | The Journal of chemical physics, 1992-12, Vol.97 (11), p.7990-7998 |
issn | 0021-9606 1089-7690 |
language | eng |
recordid | cdi_crossref_primary_10_1063_1_463422 |
source | Web of Science - Science Citation Index Expanded - 1992<img src="https://exlibris-pub.s3.amazonaws.com/fromwos-v2.jpg" />; American Institute of Physics |
subjects | Atomic and molecular physics Chemistry Chemistry, Physical Electron correlation calculations for atoms and molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physical Sciences Physics Physics, Atomic, Molecular & Chemical Science & Technology |
title | THE REMARKABLE MONOBRIDGED STRUCTURE OF SI2H2 |
url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-09-22T18%3A33%3A21IST&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=THE%20REMARKABLE%20MONOBRIDGED%20STRUCTURE%20OF%20SI2H2&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=GREV,%20RS&rft.date=1992-12-01&rft.volume=97&rft.issue=11&rft.spage=7990&rft.epage=7998&rft.pages=7990-7998&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.463422&rft_dat=%3Cpascalfrancis_cross%3E4443206%3C/pascalfrancis_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c320t-c865dde0a6fab6d0f74cd875a0512cc4ffc82d4baa2a8f3e9206d798f3b0f1c73%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |