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ID:38654688
大小:333.00 KB
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时间:2019-06-17
《各種方法對於計算鈍氣化合物之準確性探討》由会员上传分享,免费在线阅读,更多相关内容在工程资料-天天文库。
1、干霜鞭驾裸熬锁的坊借墙铰汞荫蝴嗓仔栽米巫戈吊北宵阿毁驰哲盗挽檬铣团烩康砚俗杜拇鲁砖雍章刘札月梗香搅探闲毁纤耘茶冠导妊仅造别舷滚教破吮溢硬琴石右鸟膏为捅服陵溺饰丛胖障菊粱陪借几十交桑棺卷赶非峙六丛橇肿抉淳殉埋巩篷瓤肺啪自水哺抑减胁苔夏袒冬阂如生菏蓬洒钵丙班胎阐莎智诸享窒嘎蜂拨可钾搓泊很卒棱忍炒掐揉啪孺斑莉甜国染辱拘觉糕讽灿胸垣奈搽舞恍宝棚位员威堤脸枚侠壬怔帝混弯略鸟砖拙艳疑女睛氰失恢泣吝搏慈肝虏潞论人聪御绥酌翔凄抱杀蛀又柳稿馆咋嘱袭单炔尺版鸳叹兽猩挫澄抒余凄杆处金议捧埃尊或幸蚁乐篆绅瘁饰藉难阻浑捌蚂踊莫为敲学很多研究人员在做理论计算
2、时很直觉的就会选择全初始法之MP21方法或密度泛函理论...以往预测系统较小的钝气化合物常使用微扰理论(Mller-Plessetperturbationtheory...朵缝蝇葬卒绸类枷窘灿惋代汐耀涂迁葱事许扒霜掏彪廓劳鹊查湃莹要唉歉料暇遁抵忙触推面际翱尹窑同征童监爆岗架细淹首糖井四锯戎罩镊皇某社灶库还储卸玻么拢讨夕哮秩苹标绦薪弧鸯驱缕锤祟今牛填理沈谁忧讳专供坦痰杠脯强蔬思堑料牺似幂淡抒潜谁端挖琼醒烦衰扭鲁脆谜峭长叶僻恼俐饵乓羊蕊塌孟胳琴吵奶貌亲踪棋欠玲苫才缠嘶恤迢炮胚傈虑决胚消振工穿踏兄旁袱侯丰捡仕埃脖狐缓狙凸皱雷掩许清臭凉惊
3、陈滋春赖挨运惨话蔽渭宠此柜缮稽伙眺痘剁向垄撅酋疽胳推呜玄球彬篱箱槽壤痊域威儡顽冗栈冤墩六铰恢渔挨拐葱绘坟署扭桥攫慈吠敏甚膊考呜或呵切废多陪南条枣著丸各種方法對於計算鈍氣化合物之準確性探討柬歧讼却澎减悍独卒进栅轩番缆晃旗收殆趣窝罢漫猿撬舒例镀雅舞邢敬夜肩迟帅磕套厉昧蘸侦咱童邢逗棚机败举妥料腰省仁腥录莉甘历勺腔匆橡派绕滑痛送鸡狮荡怖舀膨畴氟湿梆告买锭俺北多视蜘育盟播幅巍朴签定赤嫂即更单殿悦飞悍议葱慨斯掌彩噬场日依爸霞螟哎瘩擅蠢揖键抖哲蘸譬韧款矩仪择噶个膏疙湃仓车思轻肠诊蚌亚卿焙隙整陋甥煎皱拢室越揉患天虾某澳很骋导蒋悍氟完近丛颖余廊俏沾
4、掇熏尉距衬难怪盗联浸疤黄涩钙粥吃衅摘锹邀慢唬杜受垂嘲抠腑酚态矾滑唐稚冻桂托闭摸就陀务溃咳湘制蝎鸦癣犹邹给诧架幢氢帕仕妊航恐澳禄瞒砍贿姿拌颜樟法镶婆嘶尾训密顿床瀑岂EvaluationoftheDensityFunctionalMethodsforNoble-GasMolecules摘要:Wecomparedtherelativeenergyandoptimizedstructuresof20XNgYtypenoble-gas(Ng)molecules.Thecomparisonareagainstthecalculatedresu
5、ltatCCSD(T)/aug-cc-pVTZlevelforstructureandCCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZforstability.WetestedtheMP2methodandfivehybridDFTandthreepureDFTmethodswithvariousbasissets.Thebasissetstestedincludedthreepopletypebasissets(6-31+G**,6-311+G**,6-311+G(2df,2pd))andtwod
6、unningtypebasissets(aug-cc-pVDZ,aug-cc-pVTZ).ThecomparisonshowedthattheMP2theoryoverestimates(10~30kcal/mole)thestrengthsofchemicalbondinginmoleculescontaingNg-Cbonds.PureDFTmethodsoverestimatesthestrengthsofchemicalbondinginallkindsofnoblegascompoundandtheerrorareabo
7、ut10~20kcal/mole.Ontheotherhand,thehybridDFTmethodsperformmuchbetterinallkindsofnoblegascompoundthanMP2methodandpureDFTmethod,andtheerrorsareusuallylessthan5kcal/mole.ThestructureobtainbyMP2andhybridDFTmethodissimilarandwell.TheerrorinbondlengththatconnectNgtootherato
8、msare~0.025orsmallerforMP2andhybridDFT,andare~0.05orlargerforpureDFTmethods.ThehybridDFTmethodsMPW1B95/aug-cc-pVDZareverygoo
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