Theoretical microwave spectroscopic constants for CCN+ and CNC+

M. Yoshimine; W.P. Kraemer

doi:10.1016/0009-2614(82)83629-4

Chemical Physics Letters

Paper

23 Jul 1982

Theoretical microwave spectroscopic constants for CCN⁺ and CNC⁺

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Abstract

Large-scale single-reference state configuration interaction calculations are performed to determine equilibrium bond lengths and rotational constants Be for CCN+ and CNC+ as well as for C3 in their electronic ground states. The calculations for C3 are used to assess the accuracy of the results for the ionic species. © 1982.

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