A simple theoretical study of the ClH2- photoelectron spectrum

Journal article

The photoelectron spectra of the ClH2- and ClD 2- anions have been simulated using a simple Franck-Condon model involving vertical excitation to the three adiabatic neutral potential energy surfaces that correlate with Cl(2P) + H2( 1∑g+). At high (1 meV) resolution, the resulting spectra are dominated by the bound and resonant states of the Cl⋯H2 and Cl⋯D2 van der Waals complexes, along with small contributions from the associated continua. At lower (10 meV) resolution, the predicted spectra are found to be in excellent agreement with the recent experimental photoelectron spectra of Neumark and co-workers. The fact that this good agreement is obtained without any adjustable parameters reflects the accuracy of the anionic (Alexander) and neutral (Capecchi-Werner) potential energy surfaces used in the calculations.

Authors: Manolopoulos, D; Alexander, M

• Publication status: Published
• Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
• Volume: 6
• Issue: 21
• Pages: 4984-4990
• Publication date: 2004-01-01
• DOI: 10.1039/b411391h
• EISSN: 1463-9084
• ISSN: 1463-9076
• Language: English