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Vibrationally excited states of DC5N: Millimeter-wave spectroscopy and coupled cluster calculations

✍ Scribed by L. Bizzocchi; C. Degli Esposti; P. Botschwina

Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
210 KB
Volume
780-781
Category
Article
ISSN
0022-2860

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✦ Synopsis

The rotational spectrum of DC 5 N has been investigated in the millimeter-wave region for 16 vibrationally excited states which approximately lie below 760 cm K1 , namely (v 6 v 7 v 8 v 9 v 10 v 11 )Z( 000001), ( 000002), ( 000003), ( 000005), ( 000010), ( 000020), (000100) (001000), ( 010000), ( 100000), ( 000011), ( 000101), ( 001001), ( 010001), (001010), and (010010). Gas-phase copyrolysis of fully deuterated pyridine and phosphorus trichloride was used to produce the semi-stable DC 5 N molecule. In addition to the usual l-type resonances, several vibrational interactions have been taken into account to fit properly the measured transition frequencies. The most important perturbations are caused by the cubic anharmonic interactions which mix the v 6 stretching state with the 2v 10 overtone and the v 8 Cv 11 and v 7 Cv 11 bending combination states. The analysis of the spectra was facilitated by theoretical predictions from CCSD(T) calculations with the cc-pVQZ basis.

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