期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 109, 期 14, 页码 3201-3208出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp050288k
关键词
-
TDDFT and RI-CC2 calculations have been performed on the excited-state intramolecular proton transfer in malonaldehyde, o-hydroxybenzaldehyde, salicylic acid, 7-hydroxy-1-indanone, and 2-(2'-hydroxyphenyl)benzothiazole. Vertical and adiabatic excitation energies have been computed for the n pi* and pi pi* states. Overall, we have found that both RI-CC2 and TDDFT methods are good candidates for the description of ESIPT potential energy surfaces. Proton transfer (PT) curves have been computed for both excited states. An essentially barrierless and very shallow energy profile has been found for the pi pi* state. For the n pi* state the keto minimum is more pronounced than for the pi pi* state and, depending on the case, energy barriers ranging from values < 0.1 eV up to 0.5 eV were found. From the computed PT curves we conclude that extended crossing regions between the two excited states will occur.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据