The t 3 fundamental band (CÐ N stretch) and four associated hot bands of IC15N have been recorded in the 2115± 2170 cm- 1 range using a diode laser spectrometer. The analysis of the infrared bands has been supported by measurements of new millimetre wave transitions in the ground and low lying 0110, 1000, 0200, and 0220 vibrational states. The anharmonic force ® eld of cyanogen iodide has been calculated using the data obtained together with those already known for the normal and 13C containing species. An ab initio calculation of the intramolecular potential energy surface, obtained by the CASSCF method, has provided useful constraints for those force constants which are not determinable directly from the experimental data.
Millimetre wave and diode laser spectroscopy of IC15N: anharmonic force field of cyanogen iodide from spectroscopic data and ab initio calculations
Bizzocchi L;Tamassia F;Puzzarini C.;Tarroni R.;
1998
Abstract
The t 3 fundamental band (CÐ N stretch) and four associated hot bands of IC15N have been recorded in the 2115± 2170 cm- 1 range using a diode laser spectrometer. The analysis of the infrared bands has been supported by measurements of new millimetre wave transitions in the ground and low lying 0110, 1000, 0200, and 0220 vibrational states. The anharmonic force ® eld of cyanogen iodide has been calculated using the data obtained together with those already known for the normal and 13C containing species. An ab initio calculation of the intramolecular potential energy surface, obtained by the CASSCF method, has provided useful constraints for those force constants which are not determinable directly from the experimental data.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
