Photoelectron spectroscopy of Si2C3- and quantum chemistry of the linear Si2C3 cluster and its isomers
Photoelectron spectroscopy of Si2C3- and quantum chemistry of the linear Si2C3 cluster and its isomers
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DOI：
10.1063/1.1427709
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发表时间：
2002-03-01
影响因子：
4.4
通讯作者：
Lineberger, WC
中科院分区：
文献类型：
--
作者：
Duan, XF;Burggraf, LW;Lineberger, WC
报道了Si_2C_3 ~-的364 nm光电子能谱，线性阴离子的高水平从头计算，以及中性Si_2C_3 ~-的六种线性和八种非线性结构. Si_2C_3的绝热电子亲合势为1.766+/-0.012 eV，对应于从线性阴离子到线性单重态中性的最低电子态的跃迁。理论结果对于解释光谱至关重要。水平的理论需要准确地描述Si 2C 3簇异构体的电子结构的介绍和讨论。中性线性结构的几个振动频率从频谱中获得，并与不同理论水平的结果进行比较。(C)2002年美国物理学会。
The 364 nm photoelectron spectrum of Si2C3- is reported, together with high level ab initio calculations of the linear anion, and six linear and eight nonlinear structures of the neutral Si2C3. The adiabatic electron affinity of Si2C3, corresponding to the transition from the linear anion to the lowest electronic state of the linear singlet neutral, is found to be 1.766+/-0.012 eV. Theoretical results were essential for interpreting the spectrum. The level of theory necessary to accurately describe the electronic structure of Si2C3 cluster isomers is presented and discussed. Several vibration frequencies for the neutral linear structure are obtained from the spectra and compared to results from different levels of theory. (C) 2002 American Institute of Physics.