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AB initio calculations of the dipole moments in low-lying electronic states of the ccn radical

✍ Scribed by Koichi Yamashita; Keiji Morokuma

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 297 KB
Volume: 140
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80744-3

No coin nor oath required. For personal study only.

✦ Synopsis

The structures and dipole moments of the four low-lying electronic states (X 211, A *A, B 'C -and C *Z ' ) of the linear CCN radical are investigated by ab initio calculations at SDCIlDZP and TZP levels. For all the electronically excited states, the dipole moments are calculated to be z 3.0 D. However, a significantly smaller dipole moment, no.6 D, is predicted for the ground state. This result is consistent with the recent experiment by Suzuki, Saito and Hirota, where the MODR signals are observed for the A state CCN but not for the X state. Electronic correlation is important in determining both equilibrium bond lengths and dipole moments.

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