High resolution infrared spectra of He(N)-CO(2) Clusters with N up to 17 have been studied in the region of the CO(2) nu(3) fundamental band. The B rotational constant initially drops as expected for a normal molecule, reaching a minimum for N = 5. Its subsequent rise for N = 6 to 11 can be interpreted as the transition from a normal (though floppy) molecule to a quantum solvation regime. For N > 13, the B value becomes approximately constant with a value about 17% larger than that measured in much larger helium nanodroplets. Quantum Monte Carlo calculations of pure rotational spectra are in excellent agreement with the measured B in this size range and complement the experimental study with detailed structural information. For a larger cluster size (N = 30-50) the simulations show a clear sign of convergence towards the nanodroplet B value.
Bridging the gap between small clusters and nanodroplets: Spectroscopic study and computer simulation of carbon dioxide solvated with helium atoms
Moroni S
2004
Abstract
High resolution infrared spectra of He(N)-CO(2) Clusters with N up to 17 have been studied in the region of the CO(2) nu(3) fundamental band. The B rotational constant initially drops as expected for a normal molecule, reaching a minimum for N = 5. Its subsequent rise for N = 6 to 11 can be interpreted as the transition from a normal (though floppy) molecule to a quantum solvation regime. For N > 13, the B value becomes approximately constant with a value about 17% larger than that measured in much larger helium nanodroplets. Quantum Monte Carlo calculations of pure rotational spectra are in excellent agreement with the measured B in this size range and complement the experimental study with detailed structural information. For a larger cluster size (N = 30-50) the simulations show a clear sign of convergence towards the nanodroplet B value.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
