Excited states and photochemistry of saturated molecules. Minimal plus Rydberg basis set calculations on the vertical spectra of CH4, C2H6, C3H8, and n-C4H10 |
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Authors: | James W. Caldwell Mark S. Gordon |
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Affiliation: | Department of Chemistry, North Dakota State University, Fargo, North Dakota 58102, USA |
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Abstract: | Basis sets consisting of STO4G plus a set of one s and three p Rydberg functions are developed for methane, ethane, propane, and n-butane. These basis sets are then used to predict the vertical electronic spectra for the same four molecules using a limited CI. The results are found to be in reasonable agreement with experiment and with more sophisticated calculations on ethane and propane. |
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