MRCI study of spectroscopic and molecular properties of X1$\varSigma$g+ and A1$\varPi$u electronic states of the C2 radical

doi:10.1088/1674-1056/20/4/043105

Abstract The potential energy curves (PECs) of

X^{1} Σ_{g}^{+}

and

A^{1} Π_{u}

electronic states of the C

_{2}

radical have been studied using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the aug-cc-pV6Z basis set for internuclear separations from 0.08~nm to 1.66~nm. With these PECs of the C

_{2}

radical, the spectroscopic parameters of three isotopologues (

^{12}

C

_{2}

,

^{12}

C

^{13}

C and

^{13}

C

_{2})

have been determined. Compared in detail with previous studies reported in the literature, excellent agreement has been found. The complete vibrational levels

G (υ

), inertial rotation constants

B_{υ}

and centrifugal distortion constants

D_{υ}

for the

^{12}

C

_{2}

,

^{12}

C

^{13}

C and

^{13}

C

_{2}

isotopologues have been calculated for the first time for the

X^{1} Σ_{g}^{+}

and

A^{1}

Π_{u}

electronic states when the rotational quantum number

J

equals zero. The results are in excellent agreement with previous experimental data in the literature, which shows that the presented molecular constants in this paper are reliable and accurate.

Keywords: potential energy curve spectroscopic parameter molecular constant isotope effect

Received: 13 September 2010
Revised: 04 January 2011
Accepted manuscript online:

PACS:	31.15.vn	(Electron correlation calculations for diatomic molecules)
	31.50.Df	(Potential energy surfaces for excited electronic states)
	31.50.Bc	(Potential energy surfaces for ground electronic states)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10874064) and the Program for Science & Technology Innovation Talents in Universities of Henan Province of China (Grant No. 2008HASTIT008).

Cite this article:

Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒), Sun Jin-Feng(孙金锋), and Zhu Zun-Lue(朱遵略) MRCI study of spectroscopic and molecular properties of X¹ $Σ$ _g⁺ and A¹ $Π$ _u electronic states of the C₂ radical 2011 Chin. Phys. B 20 043105

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MRCI study of spectroscopic and molecular properties of X1Σg+ and A1Πu electronic states of the C2 radical

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MRCI study of spectroscopic and molecular properties of X¹ $Σ$ _g⁺ and A¹ $Π$ _u electronic states of the C₂ radical