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ORANGE EKSTRAKLASA
Dołączył: 26 Paź 2010
Posty: 812
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Skąd: England
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 Wysłany: Nie 18:35, 30 Sty 2011 |
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Effective transition state structure of several optimization methods
. [J]. Science, 2Ooo, 287; 460. Liu Yue, Liu Jiawen, Yang Zhen. [J]. Journal of Physical Chemistry, 2002,18 (12): 1068. ] Liu Yue, Wang Qi, Zhong-Min Su, et al. [J]. Molecular Science, 2002,18 (2): 98. ] LiuYue, YangXiao-zhen, DaiBai-qing, eta1. [J]. Ch ~ niealResearchinChineseUniversity,[link widoczny dla zalogowanych], 2001,[link widoczny dla zalogowanych],17 (3): 3】 5. EfficientlocatingtransitionstatesforseveralsystemsLIUYueI-one, WANGQi, LIUYin (1.StateKeyLaboratoryofTunableLaserTedmokgy, InstituteofOpto-Electronics, HarbinInstituteofTechnology,[link widoczny dla zalogowanych], Harbin150001,[link widoczny dla zalogowanych], China; 2.Depa / 1: mentofChem ~ try, HarbinNormalUniversity, Harbin150080, China) Abstract: Transitionstate (TS) optimizationisthecrucialandmostdifficultstepintheinves-tigationofmechanismviacomputationalmethods. TheyshowbythreekindsofexamplesthathintsformachemicalproblemscanbeusedtoconceiveSUCO ~ ssfuloptimizationsfortransitionstateswhenstandardmethodsproveunsuccessfu1. Thethreekindsofexmpleswerediscussedindetailinvolvingtransitionstateoptimizationsforadoublebridgemechanismreaction, anelectrocyclicreaction, andacatalysisreaction. Inthefirstcasethetransitionstategeometrieswereobtainedbyconstraintsderivedfromthechemicalproblemitself, thusenablingequilibri-amgeometryoptimizationtechniquestobeappliedsuccessfullyandconvergencetothede-siredTStobeachieved. Inthesecondcase, afterfailuretoobtaintheoptimizedTSbystan-dardmethods, thestartingstructuresforalltheTSoptirrfizationswereobtainedfromequilib-riumgeometryoptimizationtechniquealongtheirreactioncoordinates. Inthethirdcase, anoptimizationexamplewasgivenbyastandardTSoptimizationmethodimplementedbyGaus-sian98keywordQ. Keywords: transitionstate; optimization; linearsynchronoustransitmethod
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