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\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n 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<\/p>\n \u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n \u00a0<\/strong>\u6e05\u534e\u5927\u5b66\u5e05\u5fd7\u521a\u6559\u6388\u548c\u4e2d\u79d1\u9662\u5316\u5b66\u6240\u5f6d\u8c26\u526f\u7814\u7a76\u5458\uff08\u5171\u540c\u901a\u8baf\uff09<\/strong>\u7b49\u4eba\u63d0\u51fa\u4e86\u4e00\u5bf9\u5206\u5b50\u63cf\u8ff0\u7b26\u6765\u8868\u5f81\u78f7\u5149\u6548\u7387\u548c\u5bff\u547d\u3002\u7531\u7fb0\u57fa\u548c\u03c0-\u5171\u8f6d\u7247\u6bb5\u7ec4\u6210\u7684\u5178\u578bRTP\u4f53\u7cfb\uff0c\u5176\u6fc0\u53d1\u6001\u53ef\u4ee5\u89c6\u4e3an\u2192\u03c0*\u8dc3\u8fc1\uff08\u03b1\uff09\u548c\u03c0\u2192\u03c0*\u8dc3\u8fc1\uff08\u03b2\uff09\u4e24\u7ec4\u5206\u7684\u7ec4\u5408\uff0c\u5373\u03b1 + \u03b2 = 1\u3002\u4ed6\u4eec\u57fa\u4e8e\u5149\u81f4\u78f7\u5149\u7684\u57fa\u672c\u5149\u7269\u7406\u8fc7\u7a0b\uff0c\u7279\u522b\u662f\u5355\u7ebf\u6001\u4e0e\u4e09\u7ebf\u6001\u76f8\u4e92\u8f6c\u5316\u6240\u9075\u5faa\u7684El-Sayed\u89c4\u5219\uff0c\u5f15\u5165\u4e86\u5206\u5b50\u63cf\u8ff0\u7b26\u03b3\u548c\u03b2\uff0c\u5176\u6570\u503c\u7684\u5927\u5c0f\u4e0e\u5206\u5b50\u5355\/\u4e09\u7ebf\u6001\u6fc0\u53d1\u6001\u7684\uff08n\uff0c\u03c0*\uff09\u548c\uff08\u03c0\uff0c\u03c0*\uff09\u8dc3\u8fc1\u6210\u5206\u6709\u5173\u3002\u7ed3\u5408\u91cf\u5b50\u529b\u5b66\/\u5206\u5b50\u529b\u5b66\uff08QM\/MM\uff09\u65b9\u6cd5\uff0c\u4ed6\u4eec\u63ed\u793a\u4e86\u5206\u5b50\u63cf\u8ff0\u7b26\uff08\u03b3\uff0c\u03b2\uff09\u4e0e\u78f7\u5149\u6548\u7387\u548c\u5bff\u547d\u4ee5\u53ca\u65cb\u8f68\u8026\u5408\u4e4b\u95f4\u7684\u5173\u7cfb\u3002\u4ed6\u4eec\u63d0\u51fa\uff0c\u5927\u7684\u03b3\u548c\u03b2\u503c\u6709\u5229\u4e8e\u6709\u673a\u6750\u6599\u4e2d\u5f3a\u7684\u3001\u957f\u5bff\u547d\u7684RTP\u3002\u8fd9\u4e9b\u5206\u5b50\u8bbe\u8ba1\u539f\u5219\uff0c\u5df2\u88ab\u5b9e\u9a8c\u6240\u8bc1\u5b9e\u548c\u62a5\u9053\u3002\u8be5\u7814\u7a76\u53d1\u8868\u4e8eJournal of the American Chemical Society<\/strong>\uff0c\u9898\u4e3a\u201c<\/strong>Efficient and Long-lived Room Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs\u201d<\/strong>\u3002\u7b2c\u4e00\u4f5c\u8005\u4e3a\u5357\u4eac\u5de5\u4e1a\u5927\u5b66\u7684\u9a6c\u4f1a\u5229\u526f\u7814\u7a76\u5458\u3002<\/p>\n \u00a0<\/strong><\/p>\n \u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n \u00a0<\/strong>\u56fe<\/strong>1. <\/strong>\u56db\u7c7b\u6709\u673a<\/strong>RTP<\/strong>\u5206\u5b50\u7684\u5316\u5b66\u7ed3\u6784<\/strong><\/p>\n \u5217\u4e3e\u4e86\u56db\u7c7b\u6709\u673aRTP\u5206\u5b50\u7684\u5316\u5b66\u7ed3\u6784\uff0c\u540c\u65f6\u8fd8\u5217\u51fa\u4e86\u78f7\u5149\u5bff\u547d\uff08\u03c4p<\/sub>\uff09\u548c\u91cf\u5b50\u4ea7\u7387\uff08\u03a6p<\/sub>\uff09\u3002\uff08a\uff09\u548c\uff08c\uff09\u7684\u4e0d\u540c\u4e4b\u5904\u5728\u4e8e\uff08a\uff09\u4e2d\u6ca1\u6709\u5e38\u89c1\u7684\u7fb0\u57fa\u3002<\/p>\n \u56fe<\/strong>2. <\/strong>\u53c2\u8003\u7406\u8bba\u793a\u610f\u56fe<\/strong><\/p>\n \uff08a\uff09Jablonski\u793a\u610f\u56fe\uff0c\uff08b\uff09El-Sayed\u89c4\u5219\uff0c\uff08c\uff09\u8f68\u9053\u89d2\u52a8\u91cf\u7684\u65cb\u8f6c\u7279\u6027\u3002<\/p>\n \u56fe<\/strong>3.<\/strong> \u6a21\u578b\u5efa\u7acb<\/strong><\/p>\n QM\/MM\u6a21\u578b\uff08\u4ee5DPhCzT\u4e3a\u4f8b\uff0c\u9690\u85cf\u4e86\u6c22\u539f\u5b50\uff09\u3002<\/p>\n \u00a0<\/strong>\u56fe<\/strong>4. <\/strong>\u80fd\u7ea7\u56fe\u548c<\/strong>SOC<\/strong>\u7cfb\u6570<\/strong><\/p>\n \u5229\u7528QM\/MM\u65b9\u6cd5\u8ba1\u7b97\u768412\u4e2a\u5206\u5b50\u805a\u96c6\u4f53\u7684\u80fd\u7ea7\u56fe\u548cSOC\u7cfb\u6570\uff08\u03be\uff09\u3002<\/p>\n \u56fe<\/strong>5. <\/strong>\u5404\u53c2\u6570\u95f4\u7684\u76f8\u4e92\u5173\u7cfb<\/strong><\/p>\n 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