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

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Abstract

In 1986 Gu\'elin $et al.^{b}$ found, in radio astronomical observations, six transitions originating in the circumstellar envelope of the late-type carbon star $IRC+10216$. No assignment of these lines could be given at the time, but they were later $identified^{c,d}$ 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 $\tilde{X} ^{2}\Sigma^{+}$ MgNC comprise the rotational $spectrum^{c,e}$ together with a few vibronic bands, all originating in the vibronic ground state and belonging to the $\tilde{A} ^{2}\Pi\leftarrow\tilde{X} ^{2}\Sigma^{+}$ electronic $transition.^{f}$ In the hope of stimulating further characterization of $\tilde{X} ^{2}\Sigma^{+}$ MgNC by high resolution spectroscopy, we report here ab initio simulations of its lowest $\tilde{X}$-state rotation-vibration bands. The calculations are carried out with the MORBID program $system,^{g}$ and they are based on a previously calculated potential energy function using ACPF $method,^{h}$ supplemented with dipole moment surfaces computed with $CASSCF/[TZ3P+f(Mg)$, aug-cc-pVQZ(N andC)].

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