Ab initio MRD CI calculations for the electron spectrum of the C<sub>3</sub> radical期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Ab initio MRD CI calculations for the electron spectrum of the C₃ radical

Authors:	Joachim Römelt Sigrid D Peyerimhoff Robert J Buenker

Institution:	Lehrstuhl für Theoretische Chemie der Universität Bonn, D-5300 Bonn, Germany;Lehrstuhl für Theoretische Chemie, Gesamthochschule Wuppertal, D-5600 Wuppertal-Elberfeld, Germany

Abstract:	Calculations using the MRD CI method are reported for the ground and low lying excited states of C₃. Transitions from the 3σ_u, 4σ_g and 1π_u MO's into 1π_g are considered, as well as the 1π_u → 3s Rydberg species and the corresponding ionization, and good agreement with experimental data is obtained where comparison is possible. Potential curves calculated for the ground and (1π_u → 1π_g) ¹Σ⁺_u excited state are discussed.

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