MAGNETO-IR SPECTRA OF MATRIX-ISOLATED NiH AND $NiH_{2}$ MOLECULES AND THEORETICAL CALCULATIONS OF THE LOWEST ELECTRONIC STATES OF $NiH_{2}$

Li, S.; Van Zee, R. J.; Weltner, W., Jr.; Cory, M. G.; Zerner, M. C.

MAGNETO-IR SPECTRA OF MATRIX-ISOLATED NiH AND $NiH_{2}$ MOLECULES AND THEORETICAL CALCULATIONS OF THE LOWEST ELECTRONIC STATES OF $NiH_{2}$

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Date

1996

Authors

Publisher

Ohio State University

Abstract

Two $Ω =3 / 2←5 / 2$ transitions ( $923,2560 c m −1$ ) were observed for NiH in solid argon krypton at 4 K; both were shifted and broadened by magnatic fields of up to 4 T. Brands in the $1300−2000 c m −1$ were attributed to the stretching frequencies of $N i H 2$ ( $N i D 2$ , Ni HD) establishing it as a strongly bent molecule in its gorund state. Calculations on $N i H 2$ indicate a stable bent ( $89.9 ∘$ and $R (N i H)=1482$ \AA) singlet lower state nearly degenerate with respect to the triplet dissociation products but with a large intervening barrier. Calculated vibrational frequencies support the observed assignment.

Description

Author Institution: Department of Chemistry and Quantum Theory Project, University of Florida

URI

http://hdl.handle.net/1811/13704

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999

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