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The rovibrational analysis of the high-resolution IR spectrum of CD2HF below 1200 cm−1: an interacting tetrad of vibrational levels

✍ Scribed by David Luckhaus; Martin Quack

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
681 KB
Volume
180
Category
Article
ISSN
0009-2614

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✦ Synopsis

The spectrum of CDsHF was measured by high-resolution interferometric Fourier-transform IR (FTlR) spectroscopy (apodised instrumental band width : 0.004 cm-' fwhm ) between 800 and 1200 cm-' covering the four lowest fundamentals. A complete rotational analysis using a semi-automatic assignment procedure yields accurate band centres (~a: 912.2028 cm-', I~: 964.4994 cm-', us: 1050.5 104 cm-', v4: 1093.8632 cm-') and a complete set of first-order Coriolis coupling constants. The most important couplings occur between ug and vg (G= 1.069 cm-i, &= -0.3535 cm-') and between v5 and vq (&,= -0.80606 cm-'). The analysis was gmded by and compared with results from our ab initio calculations for Coriolis constants and transition moments using CADPAC at TZP/MP2 level.

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