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A theoretical investigation of the two lowest electronic states of HC2NC+

✍ Scribed by M. Horn; P. Botschwina; R. Oswald

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
528 KB
Volume
199
Category
Article
ISSN
0009-2614

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✦ Synopsis

Near-equilibrium four-dimensional potential energy surfaces (stretching coordinates only) have been calculated for the two lowest electronic states of HC,NC+ (B'II and A 'X). With a large dipole moment of A= -4.33 D and a B0 value of 4949( 10) MHz, the 3 *l-l state appears to be a suitable candidate for microwave spectroscopy and radioastronomy. Strong IR transitions (intensities larger than 250 km mol-') are predicted at 3190( IO), 2150( 10) and 1800( 10) cm-'. The calculated vibrational structure of the first two bands of the photoelectron spectrum is in very good agreement with experiment.

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