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|Title:||Accuracy of the centrifugal sudden approximation in the H+H2O reaction and accurate integral cross sections for the H+H2O→H2+OH abstraction reaction|
|Authors:||Zhang, D.H. |
|Source:||Zhang, D.H., Yang, M., Lee, S.-Y. (2002-12-08). Accuracy of the centrifugal sudden approximation in the H+H2O reaction and accurate integral cross sections for the H+H2O→H2+OH abstraction reaction. Journal of Chemical Physics 117 (22) : 10067-10072. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1519009|
|Abstract:||The time-dependent wave packet method was used to test the accuracy of the CS approximation for the H + H2O reaction, and to calculate the integral cross section for the abstraction reaction. The total abstraction and exchange probabilities for J=15 were calculated by including 2 K-blocks and treating both OH bonds in the H2O reagent reactively. Overall, significant results were obtained.|
|Source Title:||Journal of Chemical Physics|
|Appears in Collections:||Staff Publications|
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