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Ab initio ci potential surface and vibronic states of the C5H5 radical

✍ Scribed by Tae-Kyu Ha; R. Meyer; Hs.H. Günthard

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
305 KB
Volume
69
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab imtlo configuratlon mteractlon calculations for the skeletal chstortlon of Ez C-C stretchmg m the CsHs radxal ylelded a potential surface which IS practically cyhndrically symmetnc wxth energy mmunum 7 94 kcal/mol below the Dsh pomt The dlfierence m the Jahn-Teller potential surfaces between the previously reported ab uutlo SCF result and the present Cl re..ult and Its consequence to the vlbronic structures of CsHs are presented.

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