A new ab initio potential energy surface for the Ne–H2 interaction Export

@article{citeulike:4119848, abstract = {A new accurate three-dimensional potential energy surface for the Ne–H 2 system, which explicitly takes into account the r -dependence of the H 2 vibration, was determined from ab initio calculations. It was obtained with the single and double excitation coupled-cluster method with noniterative perturbational treatment of triple excitation [CCSD(T)]. Calculations was been performed using the augmented correlation-consistent polarized quintuple zeta basis set (aug-cc-pV5Z) for the three atoms. We checked the accuracy of the present ab initio calculations. We have determined, using the new Ne–H 2 potential energy surface, differential cross-sections for the rotational excitation of the H 2 and D 2 molecules in collision with Ne and we have compared them with experimental results of Faubel et al. [M. Faubel, F.A. Gianturco, F. Ragnetti, L.Y. Rusin, F. Sondermann, U. Tappe, J.P. Toennies, J. Chem. Phys. 101 (1994) 8800]. The overall agreement confirms that the new potential energy surface can be used for the simulation of molecular collisions and/or molecular spectroscopy of the van der Waals complex Ne–H 2 .}, author = {Lique, F.}, citeulike-article-id = {4119848}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/j.cplett.2009.02.022}, citeulike-linkout-1 = {http://linkinghub.elsevier.com/retrieve/pii/S000926140900178X}, day = {12}, doi = {10.1016/j.cplett.2009.02.022}, issn = {00092614}, journal = {Chemical Physics Letters}, keywords = {todo}, month = {February}, posted-at = {2009-03-02 16:55:04}, priority = {5}, title = {A new ab initio potential energy surface for the Ne–H2 interaction}, url = {http://dx.doi.org/10.1016/j.cplett.2009.02.022}, year = {2009} }

TY - JOUR ID - citeulike:4119848 L3 - citeulike-article-id:4119848 N2 - A new accurate three-dimensional potential energy surface for the Ne–H 2 system, which explicitly takes into account the r -dependence of the H 2 vibration, was determined from ab initio calculations. It was obtained with the single and double excitation coupled-cluster method with noniterative perturbational treatment of triple excitation [CCSD(T)]. Calculations was been performed using the augmented correlation-consistent polarized quintuple zeta basis set (aug-cc-pV5Z) for the three atoms. We checked the accuracy of the present ab initio calculations. We have determined, using the new Ne–H 2 potential energy surface, differential cross-sections for the rotational excitation of the H 2 and D 2 molecules in collision with Ne and we have compared them with experimental results of Faubel et al. [M. Faubel, F.A. Gianturco, F. Ragnetti, L.Y. Rusin, F. Sondermann, U. Tappe, J.P. Toennies, J. Chem. Phys. 101 (1994) 8800]. The overall agreement confirms that the new potential energy surface can be used for the simulation of molecular collisions and/or molecular spectroscopy of the van der Waals complex Ne–H 2 . JF - Chemical Physics Letters SN - 00092614 TI - A new ab initio potential energy surface for the Ne–H2 interaction KW - todo AU - Lique, F PY - 2009/02/12/ UR - http://dx.doi.org/10.1016/j.cplett.2009.02.022 ER -