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Molecular calcium in interstellar space and circumstellar envelopes ? A possible candidate : CaC2.
Pilar Redondo, Y. Ellinger, G. Berthier, Renzo Cimiraglia
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Abstract
A theoretical study of the possible structures of Calcium dicarbide has been carried out at the SCF-CI level using the perturbative MP2 and multireference MP2 formalisms to account for electronic correlation. The ground state of the system has a triangular geometry of C(2v) symmetry. The first linear structure is found 8 kcal/mol higher. The strong dipole moment of the triangular form, 13.3 Debye, reflects the ionic character Ca(+)C2(-) of the dominant configuration and makes this molecule a promising candidate for radio detection in circumstellar envelopes and interstellar space.