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Calculation of the fundamental vibrational frequencies and intensities of H2, D2, and N2 in the presence of Li+ or Na+

✍ Scribed by David M. Bishop; Slawomir M. Cybulski

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 450 KB
Volume: 230
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01144-3

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✦ Synopsis

Self-consistent-field (SCF) and second-order MDller-Plesset (MP2) calculations, using large basis sets, have been carried out for the system X2...Y+, with X= H, D, and N and Y =Li and Na. In particular, the fundamental vibrational frequency shifts and intensities induced in the diatomic by the cation have been found. For Y=Na these properties may be compared with the experimental infrared spectra of the same diatomics when trapped in a NaA zeolite. There is good agreement between theory and experiment for the frequency shifts but the calculated intensity for N,.,,Na+ is several times larger than that found in the zeolite. This indicates that either the model for the trapped species is too simple or the experimental result needs reassessment.

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