✦ LIBER ✦

A theoretical investigation of HC3NH+

✍ Scribed by Peter Botschwina

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 652 KB
Volume: 139
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80552-3

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✦ Synopsis

Using a large basis set of 140 contracted GTOs and the SCF and CEPA methods, various spectroscopic properties were calculated for H&NH+, a cation ofconsiderable astrophysicai importance. The origin of the vi band (approximately the NH stretch), which is the most intense stretching vibration of H&NH+, is predicted at 3513 cm-', in excellent agreement with a recent experimental value of 3.5 14.07 cm-'. The calculated equilibrium dipole moment is 1.75 D and the calculated equilibrium rotational constant is 4305 MHz. The theoretical proton affinity for cyanoacetylene is in close agreement with experiment.

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