Ab initio rotational constants of interstellar species: Cyanoacetylene hydrogenated derivatives |
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Authors: | Arturo Arnau,Estanislao Silla,I aki Tu n |
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Affiliation: | Arturo Arnau,Estanislao Silla,Iñaki Tuñón |
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Abstract: | By means of ab initio calculations, the rotational constants and dipole moments of HnC3N (n = 1, 3, 5, 7, and 9) species have been calculated at the HF / 6-31G * level of theory. Selected cases have been also calculated at the MP 2/6-31G * level and the influence of calculation level on rotational constant values is briefly discussed. Some of these species were discovered in the interstellar medium, while others have still not been detected there, although their existence is very probable. The results given here could help in their detection. © 1993 John Wiley & Sons, Inc. |
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