New interpretation of ground- and excited-state tunneling splitting in 2-pyridone • 2-hydroxypyridine

被引：15
|
作者：
Smedarchina, Z [1 ]
Siebrand, W
Fernández-Ramos, A
Martínez-Núñez, E
机构：
[1] CNR, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada
[2] Univ Santiago de Compostela, Fac Chem, Dept Chem Phys, Santiago De Compostela 15706, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 386卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2004.01.061
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The tunneling splitting associated with double proton transfer recently observed in the dimeric complex 2-pyridone -2-hydroxypyridine is studied theoretically. Direct dynamics calculations based on the approximate instanton method applied to a multidimensional potential-energy surface evaluated at the DFT-B3LYP/6-311++G(d,p) level satisfactorily reproduce the observed tunneling splitting of 0.017 cm(-1) and predict a double deuteron splitting of 6.5 x 10(-1) cm(-1). Comparison with the calculated and observed properties of the excited state indicates that, contrary to an earlier interpretation, this splitting is due to double proton tunneling in the ground rather than the excited state. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：396 / 402
页数：7
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