a New Potential Energy Surface for N_2O--He, and Pimc Simulations Probing Infrared Spectra and Superfluidity

Details a New Potential Energy Surface for N_2O--He, and Pimc Simulations Probing Infrared Spectra and Superfluidity a New Potential Energy Surface for N_2O--He, and Pimc Simulations Probing Infrared Spectra and Superfluidity

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferi07w&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Physics

Infrared/Raman (Vibrational)

Scientific paper

High resolution infrared spectra of an N_2O molecule seeded in ultra-cold helium clusters have been reported by two groups. Early simulations of N_2O--(He)_n clusters were performed using potential energy surfaces (PESs) for which the dopant N_2O molecule was frozen at its equilibrium geometry. Since the evolution of the shift of the ν_3 band-origin of N_2O provides a key link to bridge the gap between micro and macro world, a new 3D PES was generated which incorporated the asymmetric-stretch Q_3 vibrational motion of the N_2O. Bosonic PIMC simulations based on this surface were then used to study rotational dynamics, and energetic and superfluid properties of N_2O--(He)_n clusters. The evolution of the calculated shifts agree reasonably with the experimental results, but some quantitative discrepancies remain. To address this problem, a new four-dimensional N_2O--He PES has now been obtained which also takes account of the change in the average value of the Q_1 symmetric-stretch coordinate on excitation of ν_3. It has been fitted to a generalized MLR functional form which imposes better long-range behaviour. Results obtained using this new surface will be presented.
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