S-O Valence Force Constants of Sulfoxides by Quantum chemical Methods
S-O stretching force constants in a series of symmetrical sulfoxide compounds were calculated from quantum chemical methods. Molecular geometries were obtained from experimental data and from MNDO and PM3 calculations. S-O bond potential energy curves were constructed around the zero-point energy an...
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| Veröffentlicht in: | Spectroscopy letters 1992-09, Vol.25 (6), p.873-880 |
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| container_title | Spectroscopy letters |
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| creator | Vargas, Viactor C. Morales, Raúl G. E. |
| description | S-O stretching force constants in a series of symmetrical sulfoxide compounds were calculated from quantum chemical methods. Molecular geometries were obtained from experimental data and from MNDO and PM3 calculations. S-O bond potential energy curves were constructed around the zero-point energy and the MNDO force constants calculated in the armonic approximation were compared to force constants calculated in a point-charge bond model in the CNDO approximation. The present force constants range between 5 and 12 mdyn/Å. |
| doi_str_mv | 10.1080/00387019208020718 |
| format | Article |
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E.</creatorcontrib><title>S-O Valence Force Constants of Sulfoxides by Quantum chemical Methods</title><title>Spectroscopy letters</title><description>S-O stretching force constants in a series of symmetrical sulfoxide compounds were calculated from quantum chemical methods. Molecular geometries were obtained from experimental data and from MNDO and PM3 calculations. S-O bond potential energy curves were constructed around the zero-point energy and the MNDO force constants calculated in the armonic approximation were compared to force constants calculated in a point-charge bond model in the CNDO approximation. 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E.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c279t-a63502113789f269693927594d2508d88554424451f9cd41f295bc8f707e37003</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>force constants</topic><topic>MNDO</topic><topic>Physics</topic><topic>PM3 and CNDO calculations</topic><topic>Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)</topic><topic>sulfoxide compounds</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Vargas, Viactor C.</creatorcontrib><creatorcontrib>Morales, Raúl G. E.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>Spectroscopy letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Vargas, Viactor C.</au><au>Morales, Raúl G. E.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>S-O Valence Force Constants of Sulfoxides by Quantum chemical Methods</atitle><jtitle>Spectroscopy letters</jtitle><date>1992-09-01</date><risdate>1992</risdate><volume>25</volume><issue>6</issue><spage>873</spage><epage>880</epage><pages>873-880</pages><issn>0038-7010</issn><eissn>1532-2289</eissn><coden>SPLEBX</coden><abstract>S-O stretching force constants in a series of symmetrical sulfoxide compounds were calculated from quantum chemical methods. Molecular geometries were obtained from experimental data and from MNDO and PM3 calculations. S-O bond potential energy curves were constructed around the zero-point energy and the MNDO force constants calculated in the armonic approximation were compared to force constants calculated in a point-charge bond model in the CNDO approximation. The present force constants range between 5 and 12 mdyn/Å.</abstract><cop>Monticello, NY</cop><pub>Taylor & Francis Group</pub><doi>10.1080/00387019208020718</doi><tpages>8</tpages></addata></record> |
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| identifier | ISSN: 0038-7010 |
| ispartof | Spectroscopy letters, 1992-09, Vol.25 (6), p.873-880 |
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| language | eng |
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| source | Taylor & Francis:Master (3349 titles) |
| 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 force constants MNDO Physics PM3 and CNDO calculations Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.) sulfoxide compounds |
| title | S-O Valence Force Constants of Sulfoxides by Quantum chemical Methods |
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