Infrared Spectroscopy of Disilicon-Carbide, Si2C: The ν3 Fundamental Band

被引:12
|
作者
Witsch, Daniel [1 ]
Lutter, Volker [1 ]
Breier, Alexander A. [1 ]
Yamada, Koichi M. T. [2 ]
Fuchs, Guido W. [1 ]
Gauss, Juergen [3 ]
Giesen, Thomas F. [1 ]
机构
[1] Univ Kassel, Inst Phys, Heinrich Plett Str 40, D-34132 Kassel, Germany
[2] AIST, Tsukuba West, Onogawa 16-1, Tsukuba, Ibaraki 3058569, Japan
[3] Johannes Gutenberg Univ Mainz, Inst Phys Chem, Duesbergweg 10-14, D-55128 Mainz, Germany
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 19期
关键词
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; SILICON-CARBON CLUSTERS; CONSISTENT BASIS-SETS; LASER SPECTROSCOPY; VIBRATIONAL SPECTROSCOPY; CIRCUMSTELLAR SHELL; ABLATION; BORON; CCSD(T);
D O I
10.1021/acs.jpca.9b01605
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 nu(3) antisymmetric stretching mode of disilicon-carbide, Si2C, was studied using a narrow line width infrared quantum-7 cascade laser spectrometer operating at 8.3 mu m. The Si2C molecules were produced in an Nd:YAG laser ablation source from a pure silicon sample with the addition of a few percent methane diluted in a helium buffer gas. Subsequent adiabatic expansion was used to cool the gas down to rotational temperatures of a few tens of kelvin. A total of 183 infrared transitions recorded in the spectral range between 1200 and 1220 cm(-1) were assigned to the fundamental nu(3) mode of Si2C. In addition, pure rotational transitions of K-a = 1 and 2 between 278 and 375 GHz were recorded using a supersonic jet spectrometer for submillimeter wavelengths. Molecular parameters for the (nu(1)nu(2)nu(3)) = (001) vibrationally excited state were derived and improved molecular parameters for the vibrational ground-state (000) were obtained from a global fit data analysis, which includes our new laboratory data and millimeter wavelength data from the literature. We found the rotational levels K-a = 0 and K-a = 2 in the vibrationally excited (001) state being perturbed by a Coriolis-type interaction with energetically close lying levels of the symmetric stretching and triple-excited bending mode (130). The data analysis was supported by quantum chemical calculations performed at the coupled-cluster level of theory. All experimental results were found to be in excellent agreement with the theory.
引用
收藏
页码:4168 / 4177
页数:10
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