Complete experimental rovibrational eigenenergies of HNC up to 3743 cm-1 above the ground state
Complete experimental rovibrational eigenenergies of HNC up to 3743 cm-1 above the ground state
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DOI：
10.1063/1.3503508
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发表时间：
2010-10-28
影响因子：
4.4
通讯作者：
Mellau, Georg Ch.
中科院分区：
文献类型：
--
作者：
Mellau, Georg Ch.
[H，C，N]系统是测试新模型的理想候选分子之一，这些新模型旨在计算三原子分子的旋转，振动和电子态的流形。异构化反应HCN可逆箭HNC是研究单分子反应的重要模型体系之一。本文报道了用高温热气发射光谱法对位面HNC部分的1191个本征能进行了实验表征，最高可达3743 cm（-1）。报道了前27个振动态的光谱常数，包括高达v（2）= 7的高激发弯曲振动。确定了前14个转动微扰，并确定了微扰本征能。作为本文的补充，还包括了前47个振动子态J = 70以下的3200个本征能。(C)2010年美国物理学会。[doi：10.1063/1.3503508]
The [H,C,N] system is one of the ideal candidate molecules to test new models aimed to calculate the manifold of the rotational, vibrational, and electronic states of a triatomic molecule. The isomerization reaction HCN reversible arrow HNC is one of the most important model systems for the study of unimolecular reactions. This paper reports on the experimental characterization of all 1191 eigenenergies up to 3743 cm(-1) relative to the ground state in the HNC part of the potential surface using high temperature hot gas emission spectroscopy. The spectroscopic constants for the first 27 vibrational states including highly excited bending vibrations up to v(2) = 7 are reported. The first 14 rotational perturbations have been identified and the perturbed eigenenergies were determined. The 3200 eigenenergies up to J = 70 for the first 47 vibrational substates are included as supplement to this paper. (C) 2010 American Institute of Physics. [doi:10.1063/1.3503508]