@article{bfcf9d639599405693c9f9e9e0c86514,
title = "A wave-packet simulation of the low-lying singlet electronic transitions of acetylene",
abstract = "The vibronic structure of the S0→S1 and the S0→S2 electronic transitions of acetylene is studied theoretically based on an ab initio quantum-dynamical approach. The underlying potential-energy surfaces and transition dipole moment functions are obtained from high-level multireference calculations, including the Davidson correction. Ensuing quantum-dynamical simulations rely on the wave-packet propagation method, using grid techniques, and including three nuclear degrees of freedom (C-C stretching and both HCC bending modes for J=0). The importance of strong anharmonicity is assessed, especially for the S2 excited state with its unusual potential-energy surface. Good overall agreement with the experimental UV absorption spectrum of acetylene is achieved in the range of 6-8 eV.",
author = "Bernd Schubert and Horst K{\"o}ppel and Hans Lischka",
note = "Funding Information: This work has been supported financially by the Deutsche Forschungsgemeinschaft. One of the authors (H.L.) acknowledges support by the Austrian Science Fund within the framework of the Special Research Program F16 and Project No. P14442-CHE. This work has been sponsored by COST, Project No. D26-0006-02. The ab initio calculations were performed in part on the Schr{\"o}dinger II Linux cluster of the Vienna University Computer Center. We thank Elizete Ventura do Monte for performing the ab initio calculations on the energy grid points and Professor Robert W. Field and Adam H. Steeves for very helpful discussions.",
year = "2005",
month = may,
day = "8",
doi = "10.1063/1.1890865",
language = "English",
volume = "122",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "18",
}