Time-dependent wave packet study of the N++H-2 reaction
The time-dependent wave packet method has been used to calculate initial state selected reaction probabilities, reaction cross sections, and rate constants for the N++H2 reaction on the potential energy surface of Wilhelmsson, Siegbahn, and Schinke [J. Chem. Phys. 96, 8202 (1992)]. In addition to pr...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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1999
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| _version_ | 1797085026895003648 |
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| author | Russell, C Manolopoulos, D |
| author_facet | Russell, C Manolopoulos, D |
| author_sort | Russell, C |
| collection | OXFORD |
| description | The time-dependent wave packet method has been used to calculate initial state selected reaction probabilities, reaction cross sections, and rate constants for the N++H2 reaction on the potential energy surface of Wilhelmsson, Siegbahn, and Schinke [J. Chem. Phys. 96, 8202 (1992)]. In addition to providing results that can be used to test more approximate theories, these calculations are used to shed light on a number of key issues concerning the reaction, including the correct value of the reaction endothermicity, the reactivity of excited H2 rotational states, and the lifetimes of the intermediate NH2+ complexes that are formed in collisions of N+ with H2(v=0) and H2(v=1). We also show that an earlier quasiclassical trajectory study of the reaction on the same potential energy surface predicted the wrong cross-section behavior in the threshold region as a result of an incorrect treatment of product zero-point energy. © 1999 American Institute of Physics. |
| first_indexed | 2024-03-07T02:03:20Z |
| format | Journal article |
| id | oxford-uuid:9e22e248-ff38-418f-ac7b-992967e61a14 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T02:03:20Z |
| publishDate | 1999 |
| record_format | dspace |
| spelling | oxford-uuid:9e22e248-ff38-418f-ac7b-992967e61a142022-03-27T00:47:54ZTime-dependent wave packet study of the N++H-2 reactionJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:9e22e248-ff38-418f-ac7b-992967e61a14EnglishSymplectic Elements at Oxford1999Russell, CManolopoulos, DThe time-dependent wave packet method has been used to calculate initial state selected reaction probabilities, reaction cross sections, and rate constants for the N++H2 reaction on the potential energy surface of Wilhelmsson, Siegbahn, and Schinke [J. Chem. Phys. 96, 8202 (1992)]. In addition to providing results that can be used to test more approximate theories, these calculations are used to shed light on a number of key issues concerning the reaction, including the correct value of the reaction endothermicity, the reactivity of excited H2 rotational states, and the lifetimes of the intermediate NH2+ complexes that are formed in collisions of N+ with H2(v=0) and H2(v=1). We also show that an earlier quasiclassical trajectory study of the reaction on the same potential energy surface predicted the wrong cross-section behavior in the threshold region as a result of an incorrect treatment of product zero-point energy. © 1999 American Institute of Physics. |
| spellingShingle | Russell, C Manolopoulos, D Time-dependent wave packet study of the N++H-2 reaction |
| title | Time-dependent wave packet study of the N++H-2 reaction |
| title_full | Time-dependent wave packet study of the N++H-2 reaction |
| title_fullStr | Time-dependent wave packet study of the N++H-2 reaction |
| title_full_unstemmed | Time-dependent wave packet study of the N++H-2 reaction |
| title_short | Time-dependent wave packet study of the N++H-2 reaction |
| title_sort | time dependent wave packet study of the n h 2 reaction |
| work_keys_str_mv | AT russellc timedependentwavepacketstudyofthenh2reaction AT manolopoulosd timedependentwavepacketstudyofthenh2reaction |