The electronic states of buta-1,3-diene studied by ab initio configuration interaction and DFT methods,and electron energy loss spectroscopy |
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| Authors: | Michael H Palmer Isobel C Walker |
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| Institution: | 1. School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, Scotland, UK;2. School of Engineering and Physical Sciences, Heriot-Watt University, Riccarton, Edinburgh EH14 4AS, Scotland, UK |
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| Abstract: | The electronic vertical excitation energies for singlet and triplet valence, and Rydberg states of trans-buta-1,3-diene have been computed using ab initio multi-reference multi-root CI procedures with a 4s3p3d3f] set of Rydberg functions. Close numerical agreement between theory and experiment was found for a number of low-lying electronic states. |
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| Keywords: | Buta-1 3-diene: energy levels VUV spectrum EEL spectrum Photoelectron spectrum Excited state energies and structures |
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