The Jahn-Teller and Related Effects in the Cyclopentadienyl Radical, Part I: The Ab Initio Calculation of Spectroscopically Observable Parameters
نویسندگان
چکیده
Ab initio calculations are performed for the X̃2E′′ 1 and à 2A′′ 2 states of the cyclopentadienyl radical. An important goal of these calculations is to guide the analysis of the experimentally observed Ã2A′′ 2 -X̃ 2E′′ 1 electronic spectrum. Vibrational frequencies for both the X̃ and à state are reported. Large changes
منابع مشابه
The Jahn-Teller and Related Effects in the Silver Trimer, Part I: The Ab Initio Calculation of Spectroscopically Observable Parameters
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