离子对Li+…Br−，Na+…Br−，K+…Br−和Br−的从头算相互作用极化和对势

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-04-01 DOI:10.1016/0378-4487(82)80010-1

Alan Hinchliffe

{"title":"离子对Li+…Br−，Na+…Br−，K+…Br−和Br−的从头算相互作用极化和对势","authors":"Alan Hinchliffe","doi":"10.1016/0378-4487(82)80010-1","DOIUrl":null,"url":null,"abstract":"<div><p>Pair potentials and polarizabilities of LiBr, NaBr, KBr and Br<sub>2</sub><sup>2−</sup> have been computed over a range of internuclear separations R using the gaussian orbital SCF-MO method. Together with results previously reported for all other ion pairs, the present values form a complete and consistent set of energy and polarizability data on the bromides of lithium, sodium and potassium.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1982-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80010-1","citationCount":"3","resultStr":"{\"title\":\"AB initio interaction polarizabilities and pair potentials for the ion pairs Li+…Br−, Na+…Br−, K+…Br− and Br−\",\"authors\":\"Alan Hinchliffe\",\"doi\":\"10.1016/0378-4487(82)80010-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Pair potentials and polarizabilities of LiBr, NaBr, KBr and Br<sub>2</sub><sup>2−</sup> have been computed over a range of internuclear separations R using the gaussian orbital SCF-MO method. Together with results previously reported for all other ion pairs, the present values form a complete and consistent set of energy and polarizability data on the bromides of lithium, sodium and potassium.</p></div>\",\"PeriodicalId\":100049,\"journal\":{\"name\":\"Advances in Molecular Relaxation and Interaction Processes\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1982-04-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0378-4487(82)80010-1\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation and Interaction Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0378448782800101\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advances in Molecular Relaxation and Interaction Processes","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0378448782800101","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 3

摘要

用高斯轨道SCF-MO方法计算了LiBr、NaBr、KBr和Br22−在核间距R范围内的对势和极化率。与先前报道的所有其他离子对的结果一起，现值形成了锂、钠和钾的溴化物的一套完整和一致的能量和极化数据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

AB initio interaction polarizabilities and pair potentials for the ion pairs Li+…Br−, Na+…Br−, K+…Br− and Br−

Pair potentials and polarizabilities of LiBr, NaBr, KBr and Br₂²⁻ have been computed over a range of internuclear separations R using the gaussian orbital SCF-MO method. Together with results previously reported for all other ion pairs, the present values form a complete and consistent set of energy and polarizability data on the bromides of lithium, sodium and potassium.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Advances in Molecular Relaxation and Interaction Processes

自引率

0.00%

发文量

期刊最新文献

Editorial Ab initio SCF-MO study of hydrogen bonding in benzene…HF C-13 magnetic relaxation rates and H-1 and C-13 paramagnetic shifts of Co(II) complex of dopamine The study of self-diffusion in liquids by means of NMR Structure of molecular and ionic H-bonded complexes of Hexamethylphosphortriamide by low temperature NMR in freon solution