The millimetre- and submillimetre-wave spectra of the five common isotopologues of (GeO)-O-16 in their electronic and vibrational ground state have been recorded in the spectral region 115-732GHz; for (GeO)-Ge-74-O-16, the rotational spectrum in the v = 1 state has been detected as well. Exploiting the high precision of the measurements, the Born-Oppenheimer breakdown parameter Delta(Ge)(01) could be determined from a Dunham analysis of the spectral data, whereas Delta(O)(01) was obtained from quantum-chemical calculations, because of the lack of high-precision measurements for the (GeO)-O-18 isotopologues. From the rotational equilibrium constant, the Born-Oppenheimer equilibrium distance of GeO could be determined.
The Born–Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations / Bizzocchi, L.; Degli Esposti, C.; Dore, L.; Gauss, J.; Puzzarini, C.. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 113:8(2015), pp. 801-807. [10.1080/00268976.2014.977363]
The Born–Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations
DEGLI ESPOSTI, CLAUDIO;DORE, LUCA;PUZZARINI, CRISTINA
2015
Abstract
The millimetre- and submillimetre-wave spectra of the five common isotopologues of (GeO)-O-16 in their electronic and vibrational ground state have been recorded in the spectral region 115-732GHz; for (GeO)-Ge-74-O-16, the rotational spectrum in the v = 1 state has been detected as well. Exploiting the high precision of the measurements, the Born-Oppenheimer breakdown parameter Delta(Ge)(01) could be determined from a Dunham analysis of the spectral data, whereas Delta(O)(01) was obtained from quantum-chemical calculations, because of the lack of high-precision measurements for the (GeO)-O-18 isotopologues. From the rotational equilibrium constant, the Born-Oppenheimer equilibrium distance of GeO could be determined.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
