{"title":"Cl+Na2(3≤v″≤19)→[NaNaCl]‡*→NaCl+Na*的相对截面和过渡态光谱的理论研究","authors":"Ming-Liang Wang, Ke-Li Han, Guo-Zhong He, Nan-Quan Lou","doi":"10.1002/bbpc.199700016","DOIUrl":null,"url":null,"abstract":"<p>Quasiclassical trajectory method (QCT) has been used to investigate the effect of vibrational excitation on the relative cross section for the reaction Cl+Na<sub>2</sub>(<i>v</i>″). The calculated results are in good agreement with the experimental data, which show the increase of the cross section with increasing vibrational excitation. Furthermore, the spectroscopy of transition state in this reaction has been predicted out using QCT method based on LEPS potential energy surface.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 10","pages":"1527-1530"},"PeriodicalIF":0.0000,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700016","citationCount":"9","resultStr":"{\"title\":\"Theoretical Studies of the Relative Cross Sections and Transition State Spectroscopy of Cl+Na2(3 ≤ v″ ≤ 19) → [NaNaCl]‡ *→ NaCl+Na*\",\"authors\":\"Ming-Liang Wang, Ke-Li Han, Guo-Zhong He, Nan-Quan Lou\",\"doi\":\"10.1002/bbpc.199700016\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Quasiclassical trajectory method (QCT) has been used to investigate the effect of vibrational excitation on the relative cross section for the reaction Cl+Na<sub>2</sub>(<i>v</i>″). The calculated results are in good agreement with the experimental data, which show the increase of the cross section with increasing vibrational excitation. Furthermore, the spectroscopy of transition state in this reaction has been predicted out using QCT method based on LEPS potential energy surface.</p>\",\"PeriodicalId\":100156,\"journal\":{\"name\":\"Berichte der Bunsengesellschaft für physikalische Chemie\",\"volume\":\"101 10\",\"pages\":\"1527-1530\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-03-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1002/bbpc.199700016\",\"citationCount\":\"9\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Berichte der Bunsengesellschaft für physikalische Chemie\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/bbpc.199700016\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Berichte der Bunsengesellschaft für physikalische Chemie","FirstCategoryId":"1085","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/bbpc.199700016","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Theoretical Studies of the Relative Cross Sections and Transition State Spectroscopy of Cl+Na2(3 ≤ v″ ≤ 19) → [NaNaCl]‡ *→ NaCl+Na*
Quasiclassical trajectory method (QCT) has been used to investigate the effect of vibrational excitation on the relative cross section for the reaction Cl+Na2(v″). The calculated results are in good agreement with the experimental data, which show the increase of the cross section with increasing vibrational excitation. Furthermore, the spectroscopy of transition state in this reaction has been predicted out using QCT method based on LEPS potential energy surface.
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