Fortenberry Ryan C, Crawford T Daniel, Lee Timothy J
Department of Chemistry, Georgia Southern University , Statesboro, Georgia 30460, United States.
J Phys Chem A. 2013 Nov 7;117(44):11339-45. doi: 10.1021/jp408750h. Epub 2013 Oct 25.
The spectroscopic constants and vibrational frequencies for the 1 (3)A' states of HNC, DNC, HOC(+), and DOC(+) are computed and discussed in this work. The reliable CcCR quartic force field based on high-level coupled cluster ab initio quantum chemical computations is exclusively utilized to provide the anharmonic potential. Then, second-order vibrational perturbation theory and vibrational configuration interaction methods are employed to treat the nuclear Schrödinger equation. Second-order perturbation theory is also employed to provide spectroscopic data for all molecules examined. The relationship between these molecules and the corresponding 1 (3)A' HCN and HCO(+) isomers is further developed here. These data are applicable to laboratory studies involving formation of HNC and HOC(+) as well as astronomical observations of chemically active astrophysical environments.
本文计算并讨论了HNC、DNC、HOC(+)和DOC(+)的1(3)A'态的光谱常数和振动频率。基于高水平耦合簇从头算量子化学计算的可靠的CcCR四次力场被专门用于提供非谐势。然后，采用二阶振动微扰理论和振动组态相互作用方法来处理核薛定谔方程。二阶微扰理论也被用于为所有研究的分子提供光谱数据。本文进一步探讨了这些分子与相应的1(3)A' HCN和HCO(+)异构体之间的关系。这些数据适用于涉及HNC和HOC(+)形成的实验室研究以及对具有化学活性的天体物理环境的天文观测。
