dc.creator Wang, Lecheng en_US dc.creator Xie, Daiqian en_US dc.creator Li, Hui en_US dc.creator Le Roy, Robert J. en_US dc.creator Roy, Pierre-Nicholas en_US dc.date.accessioned 2010-07-12T13:50:29Z dc.date.available 2010-07-12T13:50:29Z dc.date.issued 2010 en_US dc.identifier 2010-RI-07 en_US dc.identifier.uri http://hdl.handle.net/1811/46064 dc.description Author Institution: School of Chemistry and Chemical Engineering, Nanjing University, No.22 Hankou Road, Nanjing, Jiangsu, China, 210093 ; Guelph-Waterloo Centre for Graduate Work in Chemistry and; Biochemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada en_US dc.description.abstract High resolution infrared spectra of an N$_2$O molecule seeded in ultra-cold helium custers have been reported by two groups.\ {\bf 91}, 163401 (2003).}$^,$\ {\bf 127}, 044315 (2007).}~ Early simulations of N$_2$O--(He)$_n$ clusters\ {\bf 121}, 3577 (2004).}$^,$\ {\bf 121}, 5293 (2004).} were performed using potential energy surfaces (PESs) for which the dopant N$_2$O molecule was frozen at its equilibrium geometry. Since the evolution of the shift of the $\nu_3$ band-origin of N$_2$O 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$_2$O.\ {\bf 124}, 144317(2006).}~ Bosonic PIMC simulations\ {\bf 130}, 144305(2009).} based on this surface were then used to study rotational dynamics, and energetic and superfluid properties of N$_2$O--(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$_2$O--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 $\nu_3$. It has been fitted to a generalized MLR functional form\ {\bf 10}, 04128 (2008).} which imposes better long-range behaviour. Results obtained using this new surface will be presented. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title A NEW POTENTIAL ENERGY SURFACE FOR N$_2$O--He, AND PIMC SIMULATIONS PROBING INFRARED SPECTRA AND SUPERFLUIDITY en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
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