Zhu Xiaolei
Department of Chemistry, Nanjing Normal University, Nanjing 210097, PR China; Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2005 Sep;61(11-12):2730-6. doi: 10.1016/j.saa.2004.10.018. Epub 2004 Dec 25.
Spectroscopic properties of the low-lying electronic states of Ga2As2 and its ions are studied using the complete active-space self-consistent field (CASSCF) and density function theory (DFT) followed by the coupled-cluster single and double substitutions (including triple excitations) (CCSD(T)) calculations. The stability of low-lying electronic states is examined by computing vibrational frequency. The energies of the ground states and a number of excited electronic states have been computed to predict the spectra of Ga2As2 and its ions. The ionization energy, electronic affinity, and atomization energy are estimated at the CCSD(T)/6-311+G(d) level and compared with the available experimental results.
利用完全活性空间自洽场（CASSCF）和密度泛函理论（DFT），随后进行耦合簇单双取代（包括三重激发）（CCSD(T)）计算，研究了Ga2As2及其离子的低电子态的光谱性质。通过计算振动频率来检验低电子态的稳定性。计算了基态和一些激发电子态的能量，以预测Ga2As2及其离子的光谱。在CCSD(T)/6-311+G(d)水平上估计了电离能、电子亲和能和原子化能，并与现有的实验结果进行了比较。
