Physikalisch-Chemisches Institut, Justus-Liebig-Universität Giessen, Heinrich-Buff-Ring 58, D-35392 Giessen, Germany.
J Chem Phys. 2010 Oct 28;133(16):164303. 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⇌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.
[H,C,N] 体系是测试旨在计算三原子分子的旋转、振动和电子态的多种模型的理想候选分子之一。HCN ⇌ HNC 异构化反应是研究单分子反应的最重要的模型体系之一。本文报道了使用高温热气体发射光谱法对 HNC 部分势能面中所有 1191 个本征能至 3743 cm(-1)相对于基态的实验特征进行的研究。报告了前 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。已经确定了前 14 个转动微扰，并确定了受扰本征能。本文还包括了作为补充的前 47 个振动子态的前 70 个 J 的 3200 个本征能。
