OH stretching vibrations of the phenol(H2O)+1 cation
OH stretching vibrations of the phenol(H2O)+1 cation
复制标题
DOI：
10.1016/s0009-2614(01)00771-0
复制
发表时间：
2001-08-17
影响因子：
2.8
通讯作者：
Kleinermanns, K
中科院分区：
文献类型：
--
作者：
Gerhards, M;Jansen, A;Kleinermanns, K
在这封信中，我们报告的应用红外/光诱导里德堡电离（IR/PIRI）光谱的氢键苯酚（H2O）（1）（+）集群产生的频率的对称OH伸缩振动的裸集群离子。通过比较IR/PIRI谱和IR-光解谱，证明了水分子的对称OH伸缩振动是一种定域的非耦合振动。此外，利用包括σ-和π-轨道在内的很大的活性空间，对苯酚（H_2 O）（1）在S-0，S-1和D-0态的酚OH伸缩振动进行了CASSCF计算，这些计算产生的OH伸缩频率与实验观察到的S-0和S-1状态的振动频率吻合得很好。D-0态的OH伸缩振动预计低于2800 cm（-1）。(C)2001年爱思唯尔科学BN。All rights reserved.
In this Letter, we report on the application of infrared/photo induced Rydberg ionisation (IR/PIRI) spectroscopy to the hydrogen-bonded phenol(H2O)(1)(+) cluster yielding the frequency of the symmetric OH stretching vibration of the bare cluster ion. By comparing IR/PIRI and IR-photodissociation spectra the symmetric OH stretching mode of the water moiety turns out to be a localised uncoupled vibration, Furthermore, CASSCF calculations for the phenolic OH stretching vibration of phenol(H2O)(1) in the S-0, S-1, and D-0 states are performed by using a very large active space including sigma- and pi -orbitals, These calculations yield OH stretching frequencies which are in good agreement with the experimentally observed vibrational frequencies of the S-0 and S-1 states. The OH stretching vibration of the D-0 state is predicted to be lower than 2800 cm(-1). (C) 2001 Elsevier Science BN. All rights reserved.