Experimental and theoretical differential cross sections for the reactions between Cl atoms and two isotopic variants of molecular hydrogen and are presented. The experimental results have been obtained by using the crossed molecular beam method with mass spectrometric detection. The theoretical results have been computed using both the quasiclassical trajectory and quantum mechanical (QM) methods. The potential energy surface employed for the calculations is the ab initio BW2 surface by Bian and Werner [J. Chem. Phys. 112, 220 (2000)]. The theoretical results have been directly compared to the experiments in the laboratory frame at a collision energy of 4.25 and 5.85 kcal/mol for the reaction and of 4.9 and 6.3 kcal/mol for the reaction. The agreement between QM results and experiment is quite satisfactory for the reaction, especially for the low collision energy, while for is less good, especially when considering data at the lower
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22 June 2001
Research Article|
June 22 2001
Experimental and theoretical differential cross sections for the reactions Available to Purchase
Dimitris Skouteris;
Dimitris Skouteris
Institut für Theoretische Chemie, Universität Stuttgart, D-70569 Stuttgart, Germany
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Hans-Joachim Werner;
Hans-Joachim Werner
Institut für Theoretische Chemie, Universität Stuttgart, D-70569 Stuttgart, Germany
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F. Javier Aoiz;
F. Javier Aoiz
Departamento de Quı́mica Fı́sica, Universidad Complutense, 28040 Madrid, Spain
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Luis Bañares;
Luis Bañares
Departamento de Quı́mica Fı́sica, Universidad Complutense, 28040 Madrid, Spain
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Jesus F. Castillo;
Jesus F. Castillo
Departamento de Quı́mica Fı́sica, Universidad Complutense, 28040 Madrid, Spain
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Marta Menéndez;
Marta Menéndez
Departamento de Quı́mica Fı́sica, Universidad Complutense, 28040 Madrid, Spain
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Nadia Balucani;
Nadia Balucani
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
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Laura Cartechini;
Laura Cartechini
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
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Piergiorgio Casavecchia
Piergiorgio Casavecchia
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
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Dimitris Skouteris
Institut für Theoretische Chemie, Universität Stuttgart, D-70569 Stuttgart, Germany
Hans-Joachim Werner
Institut für Theoretische Chemie, Universität Stuttgart, D-70569 Stuttgart, Germany
F. Javier Aoiz
Departamento de Quı́mica Fı́sica, Universidad Complutense, 28040 Madrid, Spain
Luis Bañares
Departamento de Quı́mica Fı́sica, Universidad Complutense, 28040 Madrid, Spain
Jesus F. Castillo
Departamento de Quı́mica Fı́sica, Universidad Complutense, 28040 Madrid, Spain
Marta Menéndez
Departamento de Quı́mica Fı́sica, Universidad Complutense, 28040 Madrid, Spain
Nadia Balucani
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
Laura Cartechini
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
Piergiorgio Casavecchia
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
J. Chem. Phys. 114, 10662–10672 (2001)
Article history
Received:
February 23 2001
Accepted:
March 30 2001
Citation
Dimitris Skouteris, Hans-Joachim Werner, F. Javier Aoiz, Luis Bañares, Jesus F. Castillo, Marta Menéndez, Nadia Balucani, Laura Cartechini, Piergiorgio Casavecchia; Experimental and theoretical differential cross sections for the reactions . J. Chem. Phys. 22 June 2001; 114 (24): 10662–10672. https://doi.org/10.1063/1.1372764
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