{"title":"Atacama Large Millimeter/submillimeter Array in Operation","authors":"S. Yamamoto","doi":"10.3175/MOLSCI.8.A0072","DOIUrl":"https://doi.org/10.3175/MOLSCI.8.A0072","url":null,"abstract":"","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88158853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Excited-state double-proton transfer (ESDPT) in the coplanar 7-azaindole dimer (7AI 2 ) has been studied as a model base pair. Concerted and stepwise mechanisms were proposed for ESDPT in 7AI 2 . In the concerted mechanism, two protons transfer concertedly on the excited-state potential energy surfaces where a local minimum does not exist. On the other hand, an intermediate state exists in the stepwise mechanism. Therefore, after one single-proton transfer, the second single-proton transfers via the intermediate state. Numerous spectroscopic and theoretical studies were con-ducted to determine the mechanism of ESDPT of 7AI 2 . This review focuses on the ESDPT mechanisms in the gas phase. A prologue and epilogue of the concerted and stepwise mechanism controversy are presented. Spectroscopic experiments in the condensed phase and theoretical calculations related to the potential energy surfaces are important for deriving a final conclusion. In addition, some significant results are comparatively discussed.
{"title":"Prologue and Epilogue of Concerted and Stepwise Controversy of Excited-state Double-proton Transfer in a Model DNA Base Pair","authors":"H. Sekiya, Kenji Sakota","doi":"10.3175/MOLSCI.8.A0071","DOIUrl":"https://doi.org/10.3175/MOLSCI.8.A0071","url":null,"abstract":"Excited-state double-proton transfer (ESDPT) in the coplanar 7-azaindole dimer (7AI 2 ) has been studied as a model base pair. Concerted and stepwise mechanisms were proposed for ESDPT in 7AI 2 . In the concerted mechanism, two protons transfer concertedly on the excited-state potential energy surfaces where a local minimum does not exist. On the other hand, an intermediate state exists in the stepwise mechanism. Therefore, after one single-proton transfer, the second single-proton transfers via the intermediate state. Numerous spectroscopic and theoretical studies were con-ducted to determine the mechanism of ESDPT of 7AI 2 . This review focuses on the ESDPT mechanisms in the gas phase. A prologue and epilogue of the concerted and stepwise mechanism controversy are presented. Spectroscopic experiments in the condensed phase and theoretical calculations related to the potential energy surfaces are important for deriving a final conclusion. In addition, some significant results are comparatively discussed.","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"128 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89211555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Theories Advanced in Chemical Dynamics towards a Novel Realm of Chemistry","authors":"K. Takatsuka","doi":"10.3175/MOLSCI.8.A0068","DOIUrl":"https://doi.org/10.3175/MOLSCI.8.A0068","url":null,"abstract":"","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"305 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2014-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74111633","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
An extended dynamics method for classical and cumulant variables is formulated to take fluctuation effects into account directly. In particular, we have derived the coupled equations of motion (EOM) for the position, momentum, and second-order cumulants of the product of the momentum and position fluctuation operators for both quantum and classical regimes. The second-order quantal and classical cumulant dynamics have almost the same structure with proper initial conditions and more terms to describe friction for latter equations. We demonstrated that the present methods give the exact answer for the harmonic oscillator and are applied to analyze the dynamical quantum isotope effects on a model proton transfer reaction in a Guannine-Cytosine base pair and to obtain a thermal equilibrium state of 7-par-ticles classical Morse cluster.
{"title":"Cumulant Mechanics: An Explicit Treatment for Fluctuation on Dynamics","authors":"Y. Shigeta","doi":"10.3175/molsci.7.a0057","DOIUrl":"https://doi.org/10.3175/molsci.7.a0057","url":null,"abstract":"An extended dynamics method for classical and cumulant variables is formulated to take fluctuation effects into account directly. In particular, we have derived the coupled equations of motion (EOM) for the position, momentum, and second-order cumulants of the product of the momentum and position fluctuation operators for both quantum and classical regimes. The second-order quantal and classical cumulant dynamics have almost the same structure with proper initial conditions and more terms to describe friction for latter equations. We demonstrated that the present methods give the exact answer for the harmonic oscillator and are applied to analyze the dynamical quantum isotope effects on a model proton transfer reaction in a Guannine-Cytosine base pair and to obtain a thermal equilibrium state of 7-par-ticles classical Morse cluster.","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2013-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91125527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Microscopic Solvation and Gas-Phase Cluster Chemistry: Bridge the Gap between Isolated Molecules and Condensed Phase","authors":"K. Fuke","doi":"10.3175/MOLSCI.7.A0064","DOIUrl":"https://doi.org/10.3175/MOLSCI.7.A0064","url":null,"abstract":"","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2013-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74630732","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：