Collisional excitation of CH(X2Π) by He: new ab initio potential energy surfaces and scattering calculations
作者： Sarantos Marinakis , Indigo Lily Dean , Jacek Kłos , François Lique
DOI: 10.1039/C5CP03696H
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摘要: We present a new set of potential energy surfaces (PESs) for the CH(X2Π)–He van der Waals system. Ab initio calculations CH–He PES were carried out using open-shell single- and double-excitation coupled cluster approach with non-iterative perturbational treatment triple excitations [RCCSD(T)]. The augmented correlation-consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis was employed by mid-bond functions. Integral cross sections rotational excitation in collisions calculated compared available experimental results. newly constructed reproduces results CH(X2Π, v = 0)–He better than any previously PES. Differential (DCS) are presented first time this system discussed within context rainbows. Finally, our work provides rate thermal coefficients that crucially needed astrochemical modelling future anticipated experiments collisions.
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R. Glen Macdonald, Kopin Liu, State‐to‐state integral cross sections for the inelastic scattering of CH(X 2Π)+He: Rotational rainbow and orbital alignment Journal of Chemical Physics. ,vol. 91, pp. 821- 838 ,(1989) , 10.1063/1.457134
M. C. McCarthy, S. Mohamed, J. M. Brown, P. Thaddeus, Detection of low-frequency lambda-doublet transitions of the free 12CH and 13CH radicals Proceedings of the National Academy of Sciences of the United States of America. ,vol. 103, pp. 12263- 12268 ,(2006) , 10.1073/PNAS.0601746103
M. Godefroid, B. Plez, A. Jorissen, T. Masseron, S. Van Eck, R. Colin, P. Bernath, P.-F. Coheur, I. Daoutidis, N. Christlieb, CH in stellar atmospheres: an extensive linelist Astronomy and Astrophysics. ,vol. 571, ,(2014) , 10.1051/0004-6361/201423956
Paul J. Dagdigian, Millard H. Alexander, Kopin Liu, The inelastic scattering of 2Π [case (b)] molecules and an understanding of the differing Λ doublet propensities for molecules of π vs π3 orbital occupancy Journal of Chemical Physics. ,vol. 91, pp. 839- 848 ,(1989) , 10.1063/1.457135
Bogumil Jeziorski, Robert Moszynski, Krzysztof Szalewicz, Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Chemical Reviews. ,vol. 94, pp. 1887- 1930 ,(1994) , 10.1021/CR00031A008
H. Reisler, S. Rosenwaks, E. W. Rothe, M. Shapiro, J. P. Simons, R. Vasudev, J. R. Wiesenfeld, C. Wittig, R. N. Zare, M. H. Alexander, P. Andresen, R. Bacis, R. Bersohn, F. J. Comes, P. J. Dagdigian, R. N. Dixon, R. W. Field, G. W. Flynn, K.‐H. Gericke, E. R. Grant, B. J. Howard, J. R. Huber, D. S. King, J. L. Kinsey, K. Kleinermanns, K. Kuchitsu, A. C. Luntz, A. J. McCaffery, B. Pouilly, A nomenclature for Λ‐doublet levels in rotating linear molecules Journal of Chemical Physics. ,vol. 89, pp. 1749- 1753 ,(1988) , 10.1063/1.455121
M. Emprechtinger, A. Lorenzani, N. Crimier, N. Crimier, T. Jacq, Alain Baudry, B. Parise, P. Hennebelle, B. Lefloch, R. Rolffs, R. Rolffs, B. Nisini, J. Zmuidzinas, F. F. S. van der Tak, F. Wyrowski, C. Dominik, C. Dominik, D. Neufeld, M. Benedettini, T. Henning, C. Comito, E. Herbst, H. Yorke, T. Phillips, S. Pacheco, C. Codella, A. Walters, S. Lord, A. Fuente, W. Langer, F. Helmich, S. Maret, C. Kahane, Pierre Hily-Blant, D. C. Lis, J. Cernicharo, P. F. Goldsmith, P. Schilke, P. Schilke, S. Cabrit, A. Bacmann, A. Bacmann, A. G. G. M. Tielens, P. Morris, K. Edwards, A. Coutens, E. Caux, T. Bell, A. Klotz, P. Caselli, M. Kama, G. A. Blake, P. Saraceno, M. Gerin, Valentine Wakelam, L. A. Samoska, M. H. D. van der Wiel, Justin Pearson, P. Encrenaz, A. Boogert, K. Demyk, C. Ceccarelli, C. Ceccarelli, Alain Castets, Alain Castets, E. A. Bergin, S. Bottinelli, K. Schuster, G. Melnick, C. Vastel, D. Teyssier, E. Falgarone, L. Pagani, S. Viti, M. Salez, Herschel/HIFI observations of spectrally resolved methylidyne signatures toward the high-mass star-forming core NGC 6334I Astronomy and Astrophysics. ,vol. 521, ,(2010) , 10.1051/0004-6361/201015096
Thom H. Dunning, Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Journal of Chemical Physics. ,vol. 90, pp. 1007- 1023 ,(1989) , 10.1063/1.456153
Millard H. Alexander, William R. Kearney, Albert F. Wagner, Theoretical studies of He(1S)+CH(X 2Π). II. Fully ab initio cross sections for the inelastic scattering and comparison with experiment Journal of Chemical Physics. ,vol. 100, pp. 1338- 1349 ,(1994) , 10.1063/1.466611
Tak‐San Ho, Herschel Rabitz, A general method for constructing multidimensional molecular potential energy surfaces from ab initio calculations Journal of Chemical Physics. ,vol. 104, pp. 2584- 2597 ,(1996) , 10.1063/1.470984