Jerosimić Stanka, Perić Miljenko
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P.O. Box 47, PAK 105305, 11158 Belgrade, Serbia.
J Chem Phys. 2008 Oct 14;129(14):144305. doi: 10.1063/1.2991414.
In the present study, the results of an ab initio calculation of the vibronic energy levels in the X (2)Pi and 1 (2)Delta electronic states of C(2)P are reported. This work is motivated by recent measurements carried out by [Sunahori et al. J. Chem. Phys. 128, 244311 (2008)]. The vertical electronic spectrum, excitation energies, bending potential curves, and spin-orbit constants for the title molecule are computed by means of the state-average complete active space self-consistent field and multireference configuration interaction approach. Vibronic energy levels of the X (2)Pi and 1 (2)Delta states are calculated with the help of a simple, effectively one-dimensional model. The results of the present study strongly support the analysis of experimental data by Sunahori et al. and offer reliable predictions for experimental searches for heretofore unobserved electronic states.
在本研究中，报告了对C₂P的X (²Π) 和A (²Δ) 电子态中振转能级的从头计算结果。这项工作的动机来自于[Sunahori等人，《化学物理杂志》128, 244311 (2008)]最近进行的测量。通过态平均完全活性空间自洽场和多参考组态相互作用方法，计算了标题分子的垂直电子光谱、激发能、弯曲势能曲线和自旋轨道常数。利用一个简单的、有效的一维模型计算了X (²Π) 和A (²Δ) 态的振转能级。本研究结果有力地支持了Sunahori等人对实验数据的分析，并为迄今未观测到的电子态的实验搜索提供了可靠的预测。
