Study of the Vibrational Predissociation of the NeBr<sub>2</sub> Complex by Computational Simulation Using the Trajectory Surface Hopping Method
The vibrational predissociation of NeBr<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> has been studied using a variety of theoretical and expe...
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MDPI AG
2020-11-01
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| Series: | Mathematics |
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| Online Access: | https://www.mdpi.com/2227-7390/8/11/2029 |
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| author | Ernesto García-Alfonso Maykel Márquez-Mijares Jesús Rubayo-Soneira Nadine Halberstadt Kenneth C. Janda Craig C. Martens |
| author_facet | Ernesto García-Alfonso Maykel Márquez-Mijares Jesús Rubayo-Soneira Nadine Halberstadt Kenneth C. Janda Craig C. Martens |
| author_sort | Ernesto García-Alfonso |
| collection | DOAJ |
| description | The vibrational predissociation of NeBr<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> has been studied using a variety of theoretical and experimental methods, producing a large number of results. It is therefore a useful system for comparing different theoretical methods. Here, we apply the trajectory surface hopping (TSH) method that consists of propagating the dynamics of the system on a potential energy surface (PES) corresponding to quantum molecular vibrational states with possibility of hopping towards other surfaces until the van der Waals bond dissociates. This allows quantum vibrational effects to be added to a classical dynamics approach. We have also incorporated the kinetic mechanism for a better compression of the evolution of the complex. The novelty of this work is that it allows us to incorporate all the surfaces for (<inline-formula><math display="inline"><semantics><mrow><mi>v</mi><mo>=</mo><mn>16</mn><mo>,</mo><mn>17</mn><mo>,</mo><mo>…</mo><mo>,</mo><mn>29</mn></mrow></semantics></math></inline-formula>) into the dynamics of the system. The calculated lifetimes are similar to those previously reported experimentally and theoretically. The rotational distribution, the rotational energy and j<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></semantics></math></inline-formula> are in agreement with other works, providing new information for this complex. |
| first_indexed | 2024-03-10T14:50:27Z |
| format | Article |
| id | doaj.art-1a7a54a5a1a24f2382afa6ff3b5ff57a |
| institution | Directory Open Access Journal |
| issn | 2227-7390 |
| language | English |
| last_indexed | 2024-03-10T14:50:27Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Mathematics |
| spelling | doaj.art-1a7a54a5a1a24f2382afa6ff3b5ff57a2023-11-20T20:57:56ZengMDPI AGMathematics2227-73902020-11-01811202910.3390/math8112029Study of the Vibrational Predissociation of the NeBr<sub>2</sub> Complex by Computational Simulation Using the Trajectory Surface Hopping MethodErnesto García-Alfonso0Maykel Márquez-Mijares1Jesús Rubayo-Soneira2Nadine Halberstadt3Kenneth C. Janda4Craig C. Martens5Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende No. 1110, Entre Boyeros e Infanta, Plaza, La Habana 10400, CubaInstituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende No. 1110, Entre Boyeros e Infanta, Plaza, La Habana 10400, CubaInstituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende No. 1110, Entre Boyeros e Infanta, Plaza, La Habana 10400, CubaUniversité Toulouse 3 and CNRS, Laboratoire des Collisions, Agrégats et Réactivité, IRSAMC, 118 Route de Narbonne, CEDEX 09, F-31062 Toulouse, FranceDepartment of Chemistry, University of California, Irvine, CA 92697, USAUniversity of California, Irvine, CA 92697-2025, USAThe vibrational predissociation of NeBr<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> has been studied using a variety of theoretical and experimental methods, producing a large number of results. It is therefore a useful system for comparing different theoretical methods. Here, we apply the trajectory surface hopping (TSH) method that consists of propagating the dynamics of the system on a potential energy surface (PES) corresponding to quantum molecular vibrational states with possibility of hopping towards other surfaces until the van der Waals bond dissociates. This allows quantum vibrational effects to be added to a classical dynamics approach. We have also incorporated the kinetic mechanism for a better compression of the evolution of the complex. The novelty of this work is that it allows us to incorporate all the surfaces for (<inline-formula><math display="inline"><semantics><mrow><mi>v</mi><mo>=</mo><mn>16</mn><mo>,</mo><mn>17</mn><mo>,</mo><mo>…</mo><mo>,</mo><mn>29</mn></mrow></semantics></math></inline-formula>) into the dynamics of the system. The calculated lifetimes are similar to those previously reported experimentally and theoretically. The rotational distribution, the rotational energy and j<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></semantics></math></inline-formula> are in agreement with other works, providing new information for this complex.https://www.mdpi.com/2227-7390/8/11/2029trajectory surface hoppingkinetic mechanism |
| spellingShingle | Ernesto García-Alfonso Maykel Márquez-Mijares Jesús Rubayo-Soneira Nadine Halberstadt Kenneth C. Janda Craig C. Martens Study of the Vibrational Predissociation of the NeBr<sub>2</sub> Complex by Computational Simulation Using the Trajectory Surface Hopping Method Mathematics trajectory surface hopping kinetic mechanism |
| title | Study of the Vibrational Predissociation of the NeBr<sub>2</sub> Complex by Computational Simulation Using the Trajectory Surface Hopping Method |
| title_full | Study of the Vibrational Predissociation of the NeBr<sub>2</sub> Complex by Computational Simulation Using the Trajectory Surface Hopping Method |
| title_fullStr | Study of the Vibrational Predissociation of the NeBr<sub>2</sub> Complex by Computational Simulation Using the Trajectory Surface Hopping Method |
| title_full_unstemmed | Study of the Vibrational Predissociation of the NeBr<sub>2</sub> Complex by Computational Simulation Using the Trajectory Surface Hopping Method |
| title_short | Study of the Vibrational Predissociation of the NeBr<sub>2</sub> Complex by Computational Simulation Using the Trajectory Surface Hopping Method |
| title_sort | study of the vibrational predissociation of the nebr sub 2 sub complex by computational simulation using the trajectory surface hopping method |
| topic | trajectory surface hopping kinetic mechanism |
| url | https://www.mdpi.com/2227-7390/8/11/2029 |
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