Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl-center dot center dot center dot N-2 complex

作者：Watson, Peter D.; Yong, Hai-wang; Lapere, Kim M. L.; Kettner, Marcus; McKinley, Allan J.; Wild, Duncan A.^*

来源：Chemical Physics Letters, 2016, 654: 119-124.

DOI：10.1016/j.cplett.2016.04.073

• Spectroscopy
• Gas phase anions
• Photoelectron
• Mass spectrometry

The gas phase anion photoelectron spectrum of the Cl-center dot center dot center dot N-2 complex is presented, allowing determination of the electron binding energy, and is compared to CCSD(T) calculations. The calculations reveal three stationary points on the neutral complex surface; a linear C-infinity v and two C-2v symmetry geometries. For the anion complex, two geometries are predicted, similar to the C-2v symmetry conformations determined for the neutral. Comparing both computational and experimental results with those from previous work we show trends between anion complex stability and electron stabilisation energy and also the neutral complex stability with respect to the polarisability of the halogen.

• 出版日期2016-6-16
• 单位中国科学技术大学