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• W2095507917 abstract "The vacuum ultraviolet (VUV) laser pulsed field ionization photoelectron (PFI-PE) spectrum of cis-dichloroethene (cis-ClCHCHCl) has been measured in the energy region of 77600–79500cm−1. On the basis of the semiempirical simulation of the origin PFI-PE band, we have obtained the IE(cis-ClCHCHCl) to be 77899.5±2.0cm−1 (9.65839±0.00025eV). The assignment of the vibrational bands resolved in the VUV-PFI-PE spectrum are guided by high-level ab initio calculations of the vibrational frequencies for cis-ClCHCHCl+ and the Franck-Condon factors for the ionization transitions. Combining the results of the present VUV-PFI-PE measurement and the recent VUV-infrared-photoinduced Rydberg ionization study [P. Wang et al., J. Chem. Phys. 124, 064310 (2006)], the vibrational frequencies for eleven of the twelve vibrational modes of cis-ClCHCHCl+ have been experimentally determined: ν1+(a1)=181cm−1, ν2+(a2)=277cm−1, ν3+(b2)=580cm−1, ν4+(b1)=730cm−1, ν5+(a1)=810cm−1, ν6+(a2)=901cm−1, ν8+(a1)=1196cm−1, ν9+(b2)=1348cm−1, ν10+(a1)=1429cm−1, ν11+(b2)=3067cm−1, and ν12+(a1)=3090cm−1). These values are compared to theoretical anharmonic vibrational frequencies obtained at the MP2/6-311G(2df,p) and CCSD(T)/6-311G(2df,p) levels. The IE prediction for cis-ClCHCHCl has also been calculated with the wave function based CCSD(T)/CBS method, which involves the approximation to the complete basis set (CBS) and the high-level correlation corrections. The theoretical IE(cis-ClCHCHCl)=9.668eV thus obtained is found to have a deviation of less than 10meV with respect to the experimental IE value." @default.
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• W2095507917 date "2006-06-12" @default.
• W2095507917 modified "2023-09-23" @default.
• W2095507917 title "Vacuum ultraviolet laser pulsed field ionization-photoelectron study of<i>cis</i>-dichloroethene" @default.
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• W2095507917 doi "https://doi.org/10.1063/1.2207610" @default.
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