Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study
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Arulmozhiraja, Sundaram; Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi
Description
The vertical absorptionspectrum and photodissociation mechanism of vinyl chloride (VC) were studied by using symmetry-adapted cluster configuration interaction theory. The important vertical π→π* excitation was intensively examined with various basis sets up to aug-cc-pVTZ augmented with appropriate Rydberg functions. The excitation energy for π→π* transition obtained in the present study, 6.96eV, agrees well with the experimental value, 6.7–6.9eV. Calculated excitation energies along with the...[Show more]
Collections | ANU Research Publications |
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Date published: | 2006-01-20 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/16889 |
Source: | The Journal of Chemical Physics |
DOI: | 10.1063/1.2162539 |
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01_Arulmozhiraja_Electronic_spectra_and_2006.pdf | 101.43 kB | Adobe PDF |
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