HIGH RESOLUTION SPECTROSCOPY AND AB INITIO CALCULATIONS ON HfCl
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Date
2000
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Publisher
Ohio State University
Abstract
The emission spectrum of HfCl has been investigated in the $3000-18500 cm^{-1}$ region at high resolution using a Fourier transform spectrometer. The bands were excited in a microwave discharge through a flowing mixture of $HfCl_{4}$ and helium. Two bands near $17140 cm^{-1}$ and $17490 cm^{-1}$ were also measured in absorption using later excitation spectroscopy. In this instance the molecules were created by laser ablation in a molecular beam apparatus. The observed bands have been classified into electronic transition, [7.6] $^{4} \Delta_{3/2}-X^{2} \Delta_{3/2}$ and $[17.1]^{2}\Delta_{3/2} - X^{2}\Delta_{3/2}$ involving a common lower state. A rational analysis of the 0-0 and 1-1 bands of [7.6]$^{4}\Delta_{3/2}-X^{2}\Delta_{3/2}$ and 0-0, 1-1 and 1-0 bands of the [17.1]$^{2}\Delta_{3/2}-X^{2}\Delta_{3/2}$ transitions, has been carried out of the equilibrium spectroscopic constants have been determined. The ground state principal molecular constants are $B=0.1097404 (54) cm^{-1}$, $\alpha_{e}=0.0004101(68) cm^{-1}$ and $r_{e}=2.290532(57)${\AA}. The ab initio calculations have been performed on HfCl and spectroscopic properties of the low-lying electronic states have been predicted. The ground state is predicted to the regular $^{2}\Delta$ state arising from the valence electron configuration, $1\sigma^{2} 2\sigma^{2} 3\sigma^{2} 1\pi^{4} 1\delta^{1}$. On the basis of our ab initio calculations, we assign the observed transitions as $[7.6]^{4}\Delta_{3/2}-X^{2}\Delta_{3/2}$ and $[17.1]^{2}\Delta_{3/2}-X^{2}\Delta_{3/2}$.
Description
Author Institution: Department of Chemistry, University of Arizona; Department of Chemistry, University of New Brunswick; Universit\'{e} Libre de Bruxelles, Laboratoire de Chimie Physique Mol\'{e}culaire; Department of Chemistry, University of Waterloo