251. High-Resolution Spectroscopy and Ab InitioCalculations on HfCl
- Author
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Ram, R.S., Adam, A.G., Tsouli, A., Liévin, J., and Bernath, P.F.
- Abstract
The emission spectrum of HfCl has been investigated in the 3000–18 500 cm−1region at high resolution using a Fourier transform spectrometer. The bands were excited in a microwave discharge through a flowing mixture of HfCl4and helium. Two bands near 17 140 and 17 490 cm−1were also measured in absorption using laser excitation spectroscopy. In this instance the molecules were created by laser ablation in a molecular beam apparatus. The observed bands have been classified into two electronic transitions, [7.6]4Δ3/2–X2Δ3/2and [17.1]2Δ3/2–X2Δ3/2involving a common lower state. A rotational analysis of the 0–0 and 1–1 bands of [7.6]4Δ3/2–X2Δ3/2and 0–0, 1–1, and 1–0 bands of the [17.1]2Δ3/2–X2Δ3/2transitions has been carried out and the equilibrium spectroscopic constants have been determined. The ground state principal molecular constants are Be= 0.1097404(54) cm−1, αe= 0.0004101(54) cm−1, and re= 2.290532(57) Å. Ab initiocalculations have been performed on HfCl and spectroscopic properties of the low-lying electronic states have been predicted. The ground state is predicted to be a regular 2Δ state arising from the valence electron configuration, 1ς22ς23ς21π41δ1. On the basis of our ab initiocalculations, we assign the observed transitions as [7.6]4Δ3/2–X2Δ3/2and [17.1]2Δ3/2–X2Δ3/2.
- Published
- 2000
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