THE RENNER-TELLER EFFECT FOR THE $^{2}\Pi$ ELECTRONIC EXCITED STATE OF MgCN; AN AB INITIO MOLECULAR ORBITAL PREDICTION

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2000

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Ohio State University

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MgNC is the first Mg-bearing molecule in space identified by us through the cooperative studies between ab initio molecular orbital calculationsa and the laboratory microwave studyb. MgCN is its isomer, and has also been identified in space by ziurysetal.c We have generated the potential energy surface of 2Π electronic excited state of MgCN at the MRSDCI/aug-cc-pVQZ level of calculations, and predicted spectroscopic constants. The potential energy surface shows that MgCN has a linear structure in the 2Π electronic state, which splits into two states, 2A and 2A via Mg-C-N bending motions (Renner-Teller splitting). The Renner parameter ϵ is calculated as 0.24 for 2Π in MgCN, which is smaller than the corresponding value for 2Π in MgNC (ϵ=0.32).

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aK. Ishii. T. Hirano. U. Nagashima, B. Weis, and K. Yamashita, Astrophys. J. 410. L43, (1993) bK. Kawaguchi, E. Kagi. T. Hirano, S. Takano, and S. Saito, Astrophys. J. 406. L39. (1993) cL. M. Ziurys. A. J. Apponi. M. Guelin, and J. Cemicharo Astrophys. J. 445, L47, (1995)


Author Institution: Department of Chemistry, Faculty of Science, Ochonomizu University; National Institute for Advanced Interdisciplinary Research, Ibaraki 305-8562, Japan., Faculty of Science, Ochonomizu University

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