Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376250 | Chemical Physics | 2008 | 8 Pages |
Abstract
Large-scale multi-reference configuration interaction (MRD-CI) calculations are carried out for ground and excited states of formyl chloride HClCO to investigate photofragmentation processes relevant to atmospheric chemistry. Four transitions at 6.89 eV (21Aâ²), 8.06 eV (31Aâ²), 8.51 eV (41Aâ²) and 8.80 eV (51Aâ²) are computed with considerable oscillator strengths. The strongest transition (51Aâ²) corresponds with both Ï â Ïâ (C-Cl) and Ï â Ïâ (CO). The states 31Aâ² and 41Aâ² correspond to Ï â Ïâ (C-Cl). The three lowest singlet 1Aâ² and 1Aâ³ states are found to be repulsive upon elongation of the Cl-C bond.
Related Topics
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Physical and Theoretical Chemistry
Authors
Max Mühlhäuser, Margret Gruber-Stadler,