✦ LIBER ✦

A theoretical investigation of C5

✍ Scribed by Peter Botschwina; Peter Sebald

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 724 KB
Volume: 160
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)80051-x

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✦ Synopsis

Large-scale CEPA-1 calculations have been carried out for linear C,, a molecule of substantial interest to combustion processes and astrochemistry.

The equilibrium bond lengths are predicted to be 1.289 A (outer CC bond) and 1.283 A (inner CC bond), with an accuracy of 0.002 A. The calculated vj band origins of 2 16 1 cm-' ( 105 CCTO basis ) and 2 137 cm-' ( I50 CGTO basis ) arc in good agreement with the experimental value of 2169 cm-'. This band has an extremely large transition moment of 0.74 D. The less intense stretching fundamental u4 (p=O. I8 D) is predicted to occur at 1478% 10 cm-'. Predictions for the totally symmetric stretching and the bending vibrational frequencies (in cm-') are 2008 (lo,' ), 792 (202 ), 570 (IT,), 209 (1~) and 119 (2%).

Table 4 Calculated and experimental isotopic shifts in stretching vibrational frequencies (in cm-') lsotopomer Au, Au1 A% Au4 CdC. CdC. cak. CA. E7.p.

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