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Infrared emission spectroscopy and ab initio calculations on VCl

✍ Scribed by R.S. Ram; J. Liévin; P.F. Bernath; S.P. Davis

Book ID
104151691
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
206 KB
Volume
217
Category
Article
ISSN
0022-2852

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✦ Synopsis

The emission spectrum of VCl has been investigated at high resolution in the 3000-19 400 cm À1 region using a Fourier transform spectrometer. The bands were excited in a high temperature carbon tube furnace by the reaction of vanadium metal vapor and a trace of BCl 3 as well as in a microwave discharge lamp by the reaction of VOCl 3 vapor with active nitrogen. The spectra were recorded using the Fourier transform spectrometer associated with the McMath-Pierce telescope of the National Solar Observatory at Kitt Peak. The analysis of the E 5 D-X 5 D system of VCl (previously labeled as ½7:0 5 D-X 5 D) has been extended by analyzing the rotational structure of some additional bands. A rotational analysis of the 5 D 1 -5 D 1 , 5 D 3 -5 D 3 , and 5 D 4 -5 D 4 subbands of the 0-2, 0-1, 0-0, and 1-0 bands, and the 5 D 2 À 5 D 2 subband of the 0-1 and 0-0 bands has been obtained and molecular constants have been extracted. The 5 D 0AE À 5 D 0AE subband was not identified in any of the assigned bands. The spectroscopic properties of the low-lying electronic states of VCl have been predicted by CASSCF/CMRCI ab initio calculations and the experimental assignments are supported by the ab initio results.

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