AB INITIO ROTATION-VIBRATION SPECTRA OF $\tilde{X} ^{2}\Sigma^{+} MgNC$

Odaka, Tina Erica; Hirano, Tsuneo; Jensen, Per

AB INITIO ROTATION-VIBRATION SPECTRA OF $\tilde{X} ^{2}\Sigma^{+} MgNC$

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Date

2001

Authors

Odaka, Tina Erica

Hirano, Tsuneo

Jensen, Per

Publisher

Ohio State University

Abstract

In 1986 Gu'elin $e t a l . b$ found, in radio astronomical observations, six transitions originating in the circumstellar envelope of the late-type carbon star $I R C +10216$ . No assignment of these lines could be given at the time, but they were later $i d e n t i f i e d c, d$ as belonging to the rotational spectrum of the MgNC radical. Thus, MgNC became the first Mg-containing molecule to be identified in interstellar space. The only rotationally resolved, spectroscopic data presently available for $X ~ 2 Σ +$ MgNC comprise the rotational $s p e c t r u m c, e$ together with a few vibronic bands, all originating in the vibronic ground state and belonging to the $A ~ 2 Π ← X ~ 2 Σ +$ electronic $t r a n s i t i o n . f$ In the hope of stimulating further characterization of $X ~ 2 Σ +$ MgNC by high resolution spectroscopy, we report here ab initio simulations of its lowest $X ~$ -state rotation-vibration bands. The calculations are carried out with the MORBID program $s y s t e m, g$ and they are based on a previously calculated potential energy function using ACPF $m e t h o d, h$ supplemented with dipole moment surfaces computed with $C A S S C F / [T Z 3 P + f (M g)$ , aug-cc-pVQZ(N andC)].

Description

$a$ Special Visiting Professor of the Japanese Ministry of Education, Science and Culture, October-December 2000. Permanent address: FB 9 - Theoretische Chemie, Bergische Universit""at - Gesamthochschule Wuppertal, D-42097 Wuppertal, Germany. $b$ M. Gu'elin, J. Cernicharo, C. Kahane, and J. Gomez-Gonzales, Astronomy & Astrophysics 157, L19 (1986) $c$ K. Kawaguchi, E. Kagi, T. Hirano, S. Takano, and S. Saito, Astrophys. J. 406, L39 (1993) $d$ K. Ishii, T. Hirano, U. Nagashima, B. Weis and K Yamashita, Astrophys. J. 410, L43 (1993) $e$ M. A. Anderson and L. M. Ziurys, Chem. Phys. Lett. 231, 164 (1994); E. Kagi, K. Kawaguchi, S. Takano, and T. Hirano, J. Chem. Phys. 104, 1263 (1996) $f$ R. R. Wright and T. A. Miller, J. Mol. Spectrosc. 194, 219 (1999) $g$ See, for example, Section 15.4.7 of P. R. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, NRC Research Press, Ottawa, 1998, and references therein. $h$ T. Kinoshita and T. Hirano, 17th Austin Symposium on Molecular Structure, Abstracts, 48 (1998).

Author Institution: Faculty of Science, Ochanomizu University; Department of Chemistry, Faculty of Science, Ochanomizu University; Department of Chemistry, Ibaraki University

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http://hdl.handle.net/1811/19998

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2000-2009

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