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题名: Theoretical and REMPI spectroscopic study on phenylhydrazine and phenylhydrazine-(Ar)n (n=1, 2) van der Waals complexes
作者: Xiao, Daoqing1;  Yu, Dan1;  Xu, Xiling1;  Yu, Zijun1;  Cheng, Min1;  Du, Yikui1;  Zheng, Weijun1;  Zhu, Qihe1;  Zhang, Cunhao1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2009
DOI: 10.1039/b818688j
卷: 11, 期:18, 页:3532-3538
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Phenylhydrazine and its van der Waals complexes with one or two argon atoms were investigated with theoretical calculations and resonant two photon ionization (R2PI) spectroscopy. The ab initio and DFT calculations found a conversion of the orbital hybridization of the N(beta) atom from sp(3)-like in the S(0) state to sp(2)-like in the S(1) state, suggesting that the lone pair electrons of the N(beta) atom are involved in a super p-p-pi conjugation over the skeleton of phenylhydrazine in the S(1) state. The structural change of the hydrazino group in the S(1) <- S(0) electronic transition was reflected by the vibrational excitations of the hydrazino group observed in the 1C-R2PI spectrum. The band origin of the S(1) <- S(0) transition is determined to be 33610 cm(-1) and the adiabatic ionization energy (IE) of phenylhydrazine, measured by 2C-R2PI spectroscopy, is 62829 +/- 15 cm(-1). The S(1) <- S(0) electronic transitions of phenylhydrazine-Ar and phenylhydrazine-Ar(2) complexes were also observed in the 1C-R2PI spectrum, and their band origins are, respectively, red-shifted by 39 and 80 cm(-1) from that of phenylhydrazine.
关键词[WOS]: ENHANCED MULTIPHOTON IONIZATION ;  RESONANT 2-PHOTON IONIZATION ;  ANTISYMMETRIC WAGGING BAND ;  POTENTIAL-ENERGY SURFACE ;  ANILINE-ARGON COMPLEX ;  JET-COOLED ANILINE ;  AB-INITIO ;  ELECTRONIC SPECTROSCOPY ;  PHOTOELECTRON-SPECTRA ;  VIBRATIONAL-SPECTRUM
语种: 英语
WOS记录号: WOS:000265413300023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141518
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
Xiao, Daoqing,Yu, Dan,Xu, Xiling,et al. Theoretical and REMPI spectroscopic study on phenylhydrazine and phenylhydrazine-(Ar)n (n=1, 2) van der Waals complexes[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2009,11(18):3532-3538.
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