Ab initio calculations and Franck-Condon analysis of photoelectron spectra of PO2-

作者：Xianyi Zhang^*; Jun Wu; Fei Wang; Zhifeng Cui

来源：Journal of Molecular Structure (Theochem), 2008, 851(1-3): 40-45.

DOI：10.1016/j.theochem.2007.10-030

• ab initio calculations
• Franck-Condon analysis
• spectral simulation
• photoelectron spectra
• Duschinsky effect

Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over tilde (2)A(1) state of PO2 radicals and (X) over tilde (2)A(1) state of PO2- anions. Franck-Condon analysis and spectral simulations were carried out on the PO2(X(2)A(1))-PO2-(X(1)A(1)) photodetachment process. The theoretical spectra obtained by using CCSD/6-311+G(2p,d) values are in agreement with the observed one. In addition, the equilibrium geometry parameters, r(PO) = 1.504 +/- 0.005 angstrom and angle(OPO) = 119.0 +/- 0.2 degrees, of the (X) over tilde (1)A(1) state of PO2- are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. Furthermore, through the different methods, our best calculated electron affinity is 78.80 cal mol(-1), which is in excellent agreement with the experimental value and other theoretical values.

• 出版日期2008-2-28
• 单位安徽师范大学