{"title":"NaxBi4簇与HCl (x = 1,2)气相反应的分子轨道研究","authors":"R.Pis Diez, M.P. Iñiguez","doi":"10.1016/0304-5102(94)00060-3","DOIUrl":null,"url":null,"abstract":"<div><p>Extended Hückel calculations are performed to study how Na<sub>2</sub>Bi<sub>4</sub>, NaBi<sub>4</sub> and Bi<sub>4</sub> clusters and atomic Na react with HCl. We find that Bi<sub>4</sub> fragments act as “charge transfer catalysts” for the reaction of Na with HCl, weakening the HCl bond. Our results point to a higher reactivity of the Na<sub>2</sub>Bi<sub>4</sub> cluster compared with NaBi<sub>4</sub>, a repulsive state characterizing the reaction of Bi<sub>4</sub> with HCl and a “thermodynamic” impediment for the reaction of Na with HCl. These facts are in good agreement with experimental results.</p></div>","PeriodicalId":16567,"journal":{"name":"分子催化","volume":"92 1","pages":"Pages 95-105"},"PeriodicalIF":0.0000,"publicationDate":"1994-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0304-5102(94)00060-3","citationCount":"0","resultStr":"{\"title\":\"Molecular orbital study of the gas phase reaction of NaxBi4 clusters with HCl (x = 1,2)\",\"authors\":\"R.Pis Diez, M.P. Iñiguez\",\"doi\":\"10.1016/0304-5102(94)00060-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Extended Hückel calculations are performed to study how Na<sub>2</sub>Bi<sub>4</sub>, NaBi<sub>4</sub> and Bi<sub>4</sub> clusters and atomic Na react with HCl. We find that Bi<sub>4</sub> fragments act as “charge transfer catalysts” for the reaction of Na with HCl, weakening the HCl bond. Our results point to a higher reactivity of the Na<sub>2</sub>Bi<sub>4</sub> cluster compared with NaBi<sub>4</sub>, a repulsive state characterizing the reaction of Bi<sub>4</sub> with HCl and a “thermodynamic” impediment for the reaction of Na with HCl. These facts are in good agreement with experimental results.</p></div>\",\"PeriodicalId\":16567,\"journal\":{\"name\":\"分子催化\",\"volume\":\"92 1\",\"pages\":\"Pages 95-105\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1994-08-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0304-5102(94)00060-3\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"分子催化\",\"FirstCategoryId\":\"1089\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0304510294000603\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"Chemical Engineering\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"分子催化","FirstCategoryId":"1089","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0304510294000603","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"Chemical Engineering","Score":null,"Total":0}
Molecular orbital study of the gas phase reaction of NaxBi4 clusters with HCl (x = 1,2)
Extended Hückel calculations are performed to study how Na2Bi4, NaBi4 and Bi4 clusters and atomic Na react with HCl. We find that Bi4 fragments act as “charge transfer catalysts” for the reaction of Na with HCl, weakening the HCl bond. Our results point to a higher reactivity of the Na2Bi4 cluster compared with NaBi4, a repulsive state characterizing the reaction of Bi4 with HCl and a “thermodynamic” impediment for the reaction of Na with HCl. These facts are in good agreement with experimental results.
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