Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + $ H_{2} $
Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Sha, Guang-yan [verfasserIn] Yuan, Jiu-chuang [verfasserIn] Meng, Chang-gong [verfasserIn] Chen, Mao-du [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2013 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Chemical Research in Chinese Universities - Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012, 29(2013), 5 vom: 11. Sept., Seite 956-961 |
|---|---|
| Übergeordnetes Werk: |
volume:29 ; year:2013 ; number:5 ; day:11 ; month:09 ; pages:956-961 |
| Links: |
|---|
| DOI / URN: |
10.1007/s40242-013-3134-3 |
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| Katalog-ID: |
SPR032909845 |
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| 520 | |a Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. | ||
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| 650 | 4 | |a Quasiclassical trajectory method |7 (dpeaa)DE-He213 | |
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| 700 | 1 | |a Yuan, Jiu-chuang |e verfasserin |4 aut | |
| 700 | 1 | |a Meng, Chang-gong |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Mao-du |e verfasserin |4 aut | |
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10.1007/s40242-013-3134-3 doi (DE-627)SPR032909845 (SPR)s40242-013-3134-3-e DE-627 ger DE-627 rakwb eng Sha, Guang-yan verfasserin aut Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + $ H_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. Stereodynamics (dpeaa)DE-He213 Quasiclassical trajectory method (dpeaa)DE-He213 Product rotational polarization (dpeaa)DE-He213 Yuan, Jiu-chuang verfasserin aut Meng, Chang-gong verfasserin aut Chen, Mao-du verfasserin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 29(2013), 5 vom: 11. Sept., Seite 956-961 (DE-627)SPR03290777X nnns volume:29 year:2013 number:5 day:11 month:09 pages:956-961 https://dx.doi.org/10.1007/s40242-013-3134-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA AR 29 2013 5 11 09 956-961 |
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10.1007/s40242-013-3134-3 doi (DE-627)SPR032909845 (SPR)s40242-013-3134-3-e DE-627 ger DE-627 rakwb eng Sha, Guang-yan verfasserin aut Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + $ H_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. Stereodynamics (dpeaa)DE-He213 Quasiclassical trajectory method (dpeaa)DE-He213 Product rotational polarization (dpeaa)DE-He213 Yuan, Jiu-chuang verfasserin aut Meng, Chang-gong verfasserin aut Chen, Mao-du verfasserin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 29(2013), 5 vom: 11. Sept., Seite 956-961 (DE-627)SPR03290777X nnns volume:29 year:2013 number:5 day:11 month:09 pages:956-961 https://dx.doi.org/10.1007/s40242-013-3134-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA AR 29 2013 5 11 09 956-961 |
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10.1007/s40242-013-3134-3 doi (DE-627)SPR032909845 (SPR)s40242-013-3134-3-e DE-627 ger DE-627 rakwb eng Sha, Guang-yan verfasserin aut Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + $ H_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. Stereodynamics (dpeaa)DE-He213 Quasiclassical trajectory method (dpeaa)DE-He213 Product rotational polarization (dpeaa)DE-He213 Yuan, Jiu-chuang verfasserin aut Meng, Chang-gong verfasserin aut Chen, Mao-du verfasserin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 29(2013), 5 vom: 11. Sept., Seite 956-961 (DE-627)SPR03290777X nnns volume:29 year:2013 number:5 day:11 month:09 pages:956-961 https://dx.doi.org/10.1007/s40242-013-3134-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA AR 29 2013 5 11 09 956-961 |
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10.1007/s40242-013-3134-3 doi (DE-627)SPR032909845 (SPR)s40242-013-3134-3-e DE-627 ger DE-627 rakwb eng Sha, Guang-yan verfasserin aut Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + $ H_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. Stereodynamics (dpeaa)DE-He213 Quasiclassical trajectory method (dpeaa)DE-He213 Product rotational polarization (dpeaa)DE-He213 Yuan, Jiu-chuang verfasserin aut Meng, Chang-gong verfasserin aut Chen, Mao-du verfasserin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 29(2013), 5 vom: 11. Sept., Seite 956-961 (DE-627)SPR03290777X nnns volume:29 year:2013 number:5 day:11 month:09 pages:956-961 https://dx.doi.org/10.1007/s40242-013-3134-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA AR 29 2013 5 11 09 956-961 |
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10.1007/s40242-013-3134-3 doi (DE-627)SPR032909845 (SPR)s40242-013-3134-3-e DE-627 ger DE-627 rakwb eng Sha, Guang-yan verfasserin aut Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + $ H_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. Stereodynamics (dpeaa)DE-He213 Quasiclassical trajectory method (dpeaa)DE-He213 Product rotational polarization (dpeaa)DE-He213 Yuan, Jiu-chuang verfasserin aut Meng, Chang-gong verfasserin aut Chen, Mao-du verfasserin aut Enthalten in Chemical Research in Chinese Universities Jilin University and The Editorial Department of Chemical Research in Chinese Universities, 2012 29(2013), 5 vom: 11. Sept., Seite 956-961 (DE-627)SPR03290777X nnns volume:29 year:2013 number:5 day:11 month:09 pages:956-961 https://dx.doi.org/10.1007/s40242-013-3134-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA AR 29 2013 5 11 09 956-961 |
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Sha, Guang-yan Yuan, Jiu-chuang Meng, Chang-gong Chen, Mao-du |
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Elektronische Aufsätze |
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Sha, Guang-yan |
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10.1007/s40242-013-3134-3 |
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influence of early-staged energy barrier on stereodynamics of reaction of lih(ν=0, j=0)+h→li + $ h_{2} $ |
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Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + $ H_{2} $ |
| abstract |
Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. |
| abstractGer |
Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. |
| abstract_unstemmed |
Abstract Theoretical studies of stereodynamics for reaction LiH(ν=0, j=0)+H→Li+$ H_{2} $ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li-H-H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When Ec<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when Ec>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product $ H_{2} $ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product $ H_{2} $ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the $ H_{2} $. |
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Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + $ H_{2} $ |
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