✦ LIBER ✦

A theoretical investigation of H2C4H+ and the proton affinity of HC4H

✍ Scribed by Peter Botschwina; Herbert Schramm; Peter Sebald

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 535 KB
Volume: 169
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85176-d

No coin nor oath required. For personal study only.

✦ Synopsis

A six-dimensional anharmonic potential and electric-dipole-moment surface have been calculated for H&H+, an ion of interest to combustion processes and astrochemistry, using CEPA-I and a basis set of 102 contracted Gaussian-type orbitals. Vibrational frequencies and IR intensities are calculated variationally from an approximate vibrational Hamiltonian. The v, band of H&H+, with predicted origin at 2010+ 10 cm-', has a large IR intensity and should be suitable for a forthcoming diode-laser investigation. The equilibrium dipole moment is as small as -0.085 D and H&H+ is thus no good candidate for radioastronomy. The proton affinity of HCdH is calculated to be 741 kJ mol-', in reasonable agreement with an experimental value of 753 k 4 kl mol-I.

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