The rotational spectra of 79Br13C14aNn d s1Br13C14Nin the low-lying 01'0, 10°O, 02OO and 02'0 vibrational states were observed in the millimetre-wave region, and the v3 fundamental band of the 13C containing species was recorded from 21 10 to 2170 cm-' with a diode laser spectrometer. The anharmonic force field of cyanogen bromide was calculated using the data obtained together with those already known for the normal and I5N isotopomers. The experimental determination of the force field was supported by an ab initio calculation of the intramolecular potential energy surface, which was obtained by the CASSCF method. A further refinement of the equilibrium structure was made using the equilibrium rotational constants of six different isotopomers.
Millimetre-wave and infrared spectroscopy of Br13CN : anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations / Degli Esposti C., Tamassia F., Puzzarini C., Tarroni R., Zelinger Z.. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 88:(1996), pp. 1603-1620.
Millimetre-wave and infrared spectroscopy of Br13CN : anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations
Tamassia F.;Puzzarini C.;Tarroni R.;
1996
Abstract
The rotational spectra of 79Br13C14aNn d s1Br13C14Nin the low-lying 01'0, 10°O, 02OO and 02'0 vibrational states were observed in the millimetre-wave region, and the v3 fundamental band of the 13C containing species was recorded from 21 10 to 2170 cm-' with a diode laser spectrometer. The anharmonic force field of cyanogen bromide was calculated using the data obtained together with those already known for the normal and I5N isotopomers. The experimental determination of the force field was supported by an ab initio calculation of the intramolecular potential energy surface, which was obtained by the CASSCF method. A further refinement of the equilibrium structure was made using the equilibrium rotational constants of six different isotopomers.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
