{"id":47487,"date":"2023-11-08T10:28:57","date_gmt":"2023-11-08T02:28:57","guid":{"rendered":"\/\/www.gsbet888.com\/?p=47487"},"modified":"2023-11-08T10:29:04","modified_gmt":"2023-11-08T02:29:04","slug":"%e8%ae%a1%e7%ae%97%e5%8c%96%e5%ad%a6%e7%9a%84%e4%b8%80%e7%82%b9%e7%ae%80%e5%8d%95%e7%a7%91%e6%99%ae%ef%bc%882%ef%bc%89%ef%bc%9a%e4%bb%80%e4%b9%88%e6%98%af%e5%9f%ba%e5%87%bd%e6%95%b0%ef%bc%9f","status":"publish","type":"post","link":"\/\/www.gsbet888.com\/%e5%8c%96%e5%ad%a6%e6%9d%82%e8%ae%b0\/2023\/11\/%e8%ae%a1%e7%ae%97%e5%8c%96%e5%ad%a6%e7%9a%84%e4%b8%80%e7%82%b9%e7%ae%80%e5%8d%95%e7%a7%91%e6%99%ae%ef%bc%882%ef%bc%89%ef%bc%9a%e4%bb%80%e4%b9%88%e6%98%af%e5%9f%ba%e5%87%bd%e6%95%b0%ef%bc%9f.html","title":{"rendered":"\u8ba1\u7b97\u5316\u5b66\u7684\u4e00\u70b9\u7b80\u5355\u79d1\u666e\uff082\uff09\uff1a\u4ec0\u4e48\u662f\u57fa\u51fd\u6570\uff1f"},"content":{"rendered":"<p style=\"text-align: justify;\">\u8bd1\u81eaChem-Station\u7f51\u7ad9\u65e5\u672c\u7248 \u539f\u6587\u94fe\u63a5\uff1a<a href=\"https:\/\/www.chem-station.com\/blog\/2014\/12\/6-31G.html\">\u8a08\u7b97\u5316\u5b66\uff1a\u57fa\u5e95\u95a2\u6570\u3063\u3066\u4f55\uff1f<\/a><\/p>\n<p style=\"text-align: justify;\">\u7ffb\u8bd1\uff1a\u70b8\u9e21<\/p>\n<p style=\"text-align: justify;\">\u4e0a\u56de\u300a\u8ba1\u7b97\u5316\u5b66\u7684\u4e00\u70b9\u7b80\u5355\u79d1\u666e\uff081\uff09\uff1a\u4ec0\u4e48\u662f\u6cdb\u51fd\uff1f\u300b\u4e2d\uff0c\u7b14\u8005\u4ecb\u7ecd\u8fc7\u8ba1\u7b97\u5316\u5b66\u4e3a\u4e86\u6c42\u5f97\u859b\u5b9a\u8c14\u65b9\u7a0b\u7684\u4e00\u4e2a\u8fd1\u4f3c\u89e3\uff0c\u4e00\u4e2a\u624b\u6bb5\u662f\u54c8\u5bc6\u987f\u7b97\u7b26\u53d8\u6210\u65b9\u4fbf\u8ba1\u7b97\u7684\u5f62\u5f0f\uff0c\u53e6\u4e00\u4e2a\u624b\u6bb5\u662f\u9650\u5236\u6ce2\u51fd\u6570\u7684\u81ea\u7531\u5ea6\u3002\u5728\u300a\u8ba1\u7b97\u5316\u5b66\u7684\u4e00\u70b9\u7b80\u5355\u79d1\u666e\uff081\uff09\uff1a\u4ec0\u4e48\u662f\u6cdb\u51fd\uff1f\u300b\u4e2d\u5df2\u7ecf\u7b80\u8981\u4ecb\u7ecd\u4e86\u5982\u4f55\u901a\u8fc7\u9009\u62e9\u8ba1\u7b97\u65b9\u6cd5\u6765\u6c42\u6ce2\u51fd\u6570\u8fd1\u4f3c\u89e3\uff0c\u90a3\u4e48\u4eca\u5929\u6765\u4ecb\u7ecd\u5728\u5b9e\u9645\u8ba1\u7b97\u8fc7\u7a0b\u4e2d\u662f\u5982\u4f55\u901a\u8fc7\u9009\u62e9\u57fa\u51fd\u6570\u6765\u8fbe\u5230\u9650\u5236\u6ce2\u51fd\u6570\u81ea\u7531\u5ea6\u7684\u76ee\u7684\u3002<\/p>\n<p style=\"text-align: justify;\">\u6211\u4e0b\u9762\u6765\u7528\u7b80\u5355\u7684\u8bed\u8a00\u6765\u89e3\u91ca\u4e0b\u4ec0\u4e48\u662f<strong>\u57fa\u51fd\u6570<\/strong>\u3002<\/p>\n<h4 style=\"text-align: justify;\">\u9650\u5236\u81ea\u7531\u5ea6<\/h4>\n<p style=\"text-align: justify;\">\u9996\u5148\u5047\u5b9a<strong>\u6ce2\u51fd\u6570\u53ef\u4ee5\u5199\u4f5c\u6709\u9650\u4e2a\u51fd\u6570<\/strong><strong>\u03c6<\/strong><strong>\uff08\u5373\u57fa\u51fd\u6570\uff09\u7684\u7ebf\u6027\u53e0\u52a0<\/strong><strong>\u3002\u90a3\u4e48\u5206\u5b50\u8f68\u9053<\/strong>\u03c8\u53ef\u4ee5\u5199\u4f5c\u4e0b\u5f0f\u3002C\u4e3a\u5206\u5b50\u8f68\u9053\u7cfb\u6570\uff0c\u03c6\u4e3a\u539f\u5b50\u8f68\u9053\u7684\u6ce2\u51fd\u6570\uff0cN\u4e3a\u5206\u5b50\u8f68\u9053\u7684\u603b\u6570\u3002<\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-47489 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/11\/image002.gif\" alt=\"\" width=\"191\" height=\"79\" \/><\/p>\n<p style=\"text-align: justify;\">\u8fd9\u4e2a\u7b49\u5f0f\u6765\u6e90\u4e8e<strong>LCAO<\/strong><strong>\u8fd1\u4f3c<\/strong>\u3002LCAO\u662fLinear Combinations of Atomic Orbitals\u7684\u7f29\u5199\u5f62\u5f0f\u3002\u56e0\u4e3a\u5206\u5b50\u662f\u7531\u539f\u5b50\u7ec4\u6210\u7684\uff0c\u6240\u4ee5<strong>\u5206\u5b50\u8f68\u9053\u4e5f\u53ef\u4ee5\u7528\u539f\u5b50\u8f68\u9053\u7684\u7ebf\u6027\u53e0\u52a0\u6765\u8868\u793a<\/strong>\u3002\u5f53\u7136\uff0c\u4e0d\u540c\u79cd\u7c7b\u7684\u539f\u5b50\u57fa\u51fd\u6570\u662f\u4e0d\u540c\u7684\u3002<\/p>\n<p style=\"text-align: justify;\">\u6bd4\u5982\uff0c\u7531C\u548cH\u6784\u6210\u7684\u67d0\u4e2a\u5316\u5408\u7269\u7684\u5206\u5b50\u8f68\u9053\u53ef\u4ee5\u7528\u4e0b\u9762\u7684\u7b49\u5f0f\u6765\u8868\u793a\u3002<\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-47490 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/11\/image003-4.jpg\" alt=\"\" width=\"517\" height=\"76\" srcset=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/11\/image003-4.jpg 517w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/11\/image003-4-300x44.jpg 300w\" sizes=\"(max-width: 517px) 100vw, 517px\" \/><\/p>\n<h4 style=\"text-align: justify;\">Slater\u578b\u57fa\u5e95\u51fd\u6570\uff06Gauss\u578b\u57fa\u5e95\u51fd\u6570<\/h4>\n<p style=\"text-align: justify;\"><strong>Slater<\/strong><strong>\u51fd\u6570<\/strong>\u4f5c\u4e3a\u539f\u5b50\u8f68\u9053\u7684\u8fd1\u4f3c\u51fd\u6570\u88ab\u5e7f\u6cdb\u4f7f\u7528\u3002<strong>Gauss<\/strong><strong>\u51fd\u6570<\/strong><strong>\u7684\u51c6\u786e\u6027\u867d\u7136\u6bd4\u4e0d\u4e0a<\/strong><strong>Slater<\/strong><strong>\u51fd\u6570<\/strong><strong>\uff0c\u4f46\u56e0\u4e3a\u8ba1\u7b97\u6210\u672c\u4f4e\uff0c\u88ab\u5927\u90e8\u5206\u7684\u8ba1\u7b97\u7a0b\u5e8f\u91c7\u7528\u3002<\/strong><\/p>\n<p style=\"text-align: justify;\">\u5e73\u9762\u578b\u57fa\u5e95\u8fd8\u6709\u5c0f\u6ce2\u578b\u57fa\u5e95\u3001\u6df7\u5408\u57fa\u5e95\u7b49\uff0c\u8fd9\u6b21\u6682\u4e14\u4e0d\u8868\u3002<\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-47491 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/11\/image004.gif\" alt=\"\" width=\"374\" height=\"198\" \/><\/p>\n<p style=\"text-align: justify;\">\u505a\u8ba1\u7b97\u5316\u5b66\u7684\u540c\u50da\u4eec\u90fd\u542c\u8fc7<strong>\u6700\u5c0f\u57fa\u7ec4\uff08<\/strong><strong>minimal basis set <\/strong><strong>\uff09<\/strong><strong>STO-nG<\/strong>\u3002STO-nG\u8868\u793a\u7684\u662f\u5404\u4e2a\u539f\u5b50\u7684\u8fd1\u6838\u7535\u5b50\u548c\u4ef7\u7535\u5b50\u7684\u7535\u5b50\u8f68\u9053\u7684\u51fd\u6570\u90fd\u7b26\u5408Slater\u578b\u51fd\u6570\u3002<\/p>\n<p style=\"text-align: justify;\"><strong>STO-nG<\/strong>\u91cc\u7684STO\u662fSlater Type Orbital\u7684\u7f29\u5199\uff0cG\u4ee3\u8868Gauss\uff0c\u6240\u4ee5\u4e0d\u96be\u731c\u51faSTO-nG\u7684\u610f\u601d\u662f\u7528n\u4e2aGauss\u51fd\u6570\u8868\u793a\u7684Slater\u51fd\u6570\u3002\u56e0\u4e3a\u7528Slater\u51fd\u6570\u8ba1\u7b97\u8017\u65f6\uff0c\u6240\u4ee5\u7528\u6570\u4e2aGauss\u51fd\u6570\u6765\u8868\u793aSlater\u57fa\u51fd\u6570\u3002<\/p>\n<h4 style=\"text-align: justify;\">DZ\u3001TZ\u3001QZ<\/h4>\n<p style=\"text-align: justify;\">\u9700\u8981\u6ce8\u610f\u7684\u4e00\u70b9\u662f\u5355\u4e2a\u5b58\u5728\u65f6\u539f\u5b50\u7684\u539f\u5b50\u8f68\u9053\u548c\u5904\u5728\u5206\u5b50\u4e2d\u65f6\u539f\u5b50\u7684\u539f\u5b50\u8f68\u9053\u7684\u51fd\u6570\u662f\u4e0d\u540c\u7684\u3002\u4e3a\u4e86\u51c6\u786e\u6c42\u89e3\u5904\u5728\u5206\u5b50\u4e2d\u539f\u5b50\u7684\u539f\u5b50\u8f68\u9053\u7684\u6ce2\u51fd\u6570\uff0c\u9700\u8981\u63d0\u9ad8\u539f\u5b50\u8f68\u9053\u7684\u81ea\u7531\u5ea6\uff0c<u>\u9700\u8981\u4f7f\u7528\u5177\u6709\u4e0d\u540c\u8f68\u9053\u6307\u6570\u7684\u591a\u4e2a\u51fd\u6570\u96c6\u5408<\/u>\u3002\u5177\u6709\u4e0d\u540c\u4e24\u4e2a\u8f68\u9053\u6307\u6570\u7684\u51fd\u6570\u96c6\u88ab\u79f0\u4e3a<strong>Double Zeta<\/strong><strong>\uff08<\/strong><strong>DZ<\/strong><strong>\uff09\u57fa\u51fd\u6570<\/strong>\u3002\u7c7b\u4f3c\u5730\uff0c\u62e5\u6709\u4e09\u4e2a\u548c\u56db\u4e2a\u4e0d\u540c\u8f68\u9053\u6307\u6570\u7684\u51fd\u6570\u96c6\u88ab\u79f0\u4e3a<strong>Triple Zeta<\/strong><strong>\uff08<\/strong><strong>TZ<\/strong><strong>\uff09\u57fa\u51fd\u6570<\/strong>\u548c<strong>Quadruple Zeta<\/strong><strong>\uff08<\/strong><strong>QZ<\/strong><strong>\uff09\u57fa\u51fd\u6570<\/strong>\u3002<\/p>\n<p style=\"text-align: justify;\">\u8f68\u9053\u6307\u6570\u8d8a\u591a\uff0c\u8f68\u9053\u7684\u81ea\u7531\u5ea6\u548c\u8ba1\u7b97\u51c6\u786e\u5ea6\u4e5f\u5c31\u5347\u9ad8\uff0c\u540c\u65f6\u4e5f\u4f1a\u5e26\u6765\u8ba1\u7b97\u6210\u672c\u7684\u98d9\u5347\u3002<\/p>\n<h4 style=\"text-align: justify;\">\u57fa\u672c\u7684\u57fa\u51fd\u6570<\/h4>\n<p style=\"text-align: justify;\">6-31G\u662f\u7528\u7684\u6700\u591a\u7684\u57fa\u51fd\u6570\u4e86\uff0c\u4f46\u662f\u6700\u6709\u540d\u7684\u8fd8\u662f\u4ee5\u4e0b\u56db\u79cd\u57fa\u51fd\u6570<\/p>\n<p style=\"text-align: justify;\"><strong>Pople<\/strong><strong>\u7cfb<\/strong>\u3001<strong>Huzinaga-Dunning<\/strong><strong>\u7cfb<\/strong>\u3001<strong>Roos ANO<\/strong><strong>\u7cfb<\/strong>\u3001<strong>Dunning cc-pV NZ<\/strong><strong>\u7cfb<\/strong>\u3002<\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-47492 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/11\/image005-3.jpg\" alt=\"\" width=\"300\" height=\"175\" \/><\/p>\n<p style=\"text-align: justify;\">\u5bf9\u57fa\u51fd\u6570\u4e86\u89e3\u4e0d\u6df1\u7684\u540c\u5b66\u5728\u8ba1\u7b97\u65f6\u9009\u62e9\u4f55\u79cd\u57fa\u51fd\u6570\u53ef\u4ee5\u53c2\u8003\u524d\u4eba\u7684\u8bba\u6587\uff0c\u9009\u62e9<strong>\u5927\u5bb6\u90fd\u9009\u62e9\u7684\u201c\u7206\u6b3e\u201d<\/strong>\u662f\u4e0d\u5bb9\u6613\u51fa\u9519\u7684\u3002\u5343\u4e07\u4e0d\u8981\u4e0d\u4e86\u89e3\u57fa\u51fd\u6570\uff0c\u968f\u610f\u9009\u4e86\u4e2a\u51b7\u95e8\u751f\u50fb\u7684\u57fa\u51fd\u6570\uff01\u8fd9\u6837\u4f1a\u8ba9\u9605\u8bfb\u4f60\u8bba\u6587\u7684\u4eba\u4ea7\u751f\u4e0d\u5fc5\u8981\u7684\u56f0\u60d1\u3002<\/p>\n<p style=\"text-align: justify;\">\u5982\u679c\u6ca1\u6709\u524d\u4eba\u7684\u7814\u7a76\u8bba\u6587\u53ef\u4f9b\u53c2\u8003\uff0c\u53ef\u4ee5\u5148\u8ba1\u7b97\u7b80\u5355\u4f53\u7cfb\uff0c\u770b\u770b\u7528\u54ea\u79cd\u57fa\u51fd\u6570\u7b97\u51fa\u6765\u7684\u548c\u5b9e\u9a8c\u503c\u8bef\u5dee\u6700\u5c0f\uff0c\u8fd9\u4e2a\u65b9\u6cd5\u8fd8\u662f\u76f8\u5bf9\u6765\u8bf4\u9760\u8c31\u7684\u3002<\/p>\n<p style=\"text-align: justify;\">\u57fa\u51fd\u6570\u867d\u7136\u6709\u5f88\u591a\uff0c\u9009\u62e9\u54ea\u4e2a\u57fa\u51fd\u6570\u53d6\u51b3\u4e8e\u5b83\u4eec\u9002\u7528\u4e8e\u54ea\u4e9b\u539f\u5b50\u3002\u6211\u81ea\u5df1\u662f\u53c2\u8003\u4e0b\u9762\u8fd9\u4e2a\u7f51\u7ad9\u6765\u9009\u62e9\u57fa\u51fd\u6570\u7684\uff1a<\/p>\n<p style=\"text-align: justify;\"><a href=\"https:\/\/global.hpc.co.jp\/\">\u00a0https:\/\/global.hpc.co.jp\/<\/a><\/p>\n<p style=\"text-align: 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