Geometric phase effects in the ultracold D + HD D + HD and D + HD H + D2 reactions
The results of accurate quantum reactive scattering calculations for the D + HD( v = 4, j = 0) $\to $ D + HD( $v^{\prime} $ , $j^{\prime} $ ), D + HD( v = 4, j = 0) $\to $ H + D _2 ( $v^{\prime} $ , $j^{\prime} $ ) and H + D _2 ( v = 4, j = 0) $\to $ D + HD( $v^{\prime} $ , $j^{\prime} $ ) rea...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2016-01-01
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| Series: | New Journal of Physics |
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| Online Access: | https://doi.org/10.1088/1367-2630/aa4fd2 |
| _version_ | 1827873594772815872 |
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| author | B K Kendrick Jisha Hazra N Balakrishnan |
| author_facet | B K Kendrick Jisha Hazra N Balakrishnan |
| author_sort | B K Kendrick |
| collection | DOAJ |
| description | The results of accurate quantum reactive scattering calculations for the D + HD( v = 4, j = 0) $\to $ D + HD( $v^{\prime} $ , $j^{\prime} $ ), D + HD( v = 4, j = 0) $\to $ H + D _2 ( $v^{\prime} $ , $j^{\prime} $ ) and H + D _2 ( v = 4, j = 0) $\to $ D + HD( $v^{\prime} $ , $j^{\prime} $ ) reactions are presented for collision energies between $1\,\mu {\rm{K}}$ and $100\,{\rm{K}}$ . The ab initio BKMP2 PES for the ground electronic state of H _3 is used and all values of total angular momentum between $J=0-4$ are included. The general vector potential approach is used to include the geometric phase. The rotationally resolved, vibrationally resolved, and total reaction rate coefficients are reported as a function of collision energy. Rotationally resolved differential cross sections are also reported as a function of collision energy and scattering angle. Large geometric phase effects appear in the ultracold reaction rate coefficients which result in a significant enhancement or suppression of the rate coefficient (up to 3 orders of magnitude) relative to calculations which ignore the geometric phase. The results are interpreted using a new quantum interference mechanism which is unique to ultracold collisions. Significant effects of the geometric phase also appear in the rotationally resolved differential cross sections which lead to a very different oscillatory structure in both energy and scattering angle. Several shape resonances occur in the 1– $10\,{\rm{K}}$ energy range and the geometric phase is shown to significantly alter the predicted resonance spectrum. The geometric phase effects and ultracold rate coefficients depend sensitively on the nuclear spin. Thus, experimentalists may be able to control the reaction by the selection of a particular nuclear spin state. |
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| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:40:21Z |
| publishDate | 2016-01-01 |
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| series | New Journal of Physics |
| spelling | doaj.art-410ae28c77ec472f91ba86f0b4dec80b2023-08-08T14:33:36ZengIOP PublishingNew Journal of Physics1367-26302016-01-01181212302010.1088/1367-2630/aa4fd2Geometric phase effects in the ultracold D + HD D + HD and D + HD H + D2 reactionsB K Kendrick0Jisha Hazra1N Balakrishnan2Theoretical Division (T-1, MS B221), Los Alamos National Laboratory, Los Alamos, NM 87545, USADepartment of Chemistry, University of Nevada , Las Vegas, NV 89154, USADepartment of Chemistry, University of Nevada , Las Vegas, NV 89154, USAThe results of accurate quantum reactive scattering calculations for the D + HD( v = 4, j = 0) $\to $ D + HD( $v^{\prime} $ , $j^{\prime} $ ), D + HD( v = 4, j = 0) $\to $ H + D _2 ( $v^{\prime} $ , $j^{\prime} $ ) and H + D _2 ( v = 4, j = 0) $\to $ D + HD( $v^{\prime} $ , $j^{\prime} $ ) reactions are presented for collision energies between $1\,\mu {\rm{K}}$ and $100\,{\rm{K}}$ . The ab initio BKMP2 PES for the ground electronic state of H _3 is used and all values of total angular momentum between $J=0-4$ are included. The general vector potential approach is used to include the geometric phase. The rotationally resolved, vibrationally resolved, and total reaction rate coefficients are reported as a function of collision energy. Rotationally resolved differential cross sections are also reported as a function of collision energy and scattering angle. Large geometric phase effects appear in the ultracold reaction rate coefficients which result in a significant enhancement or suppression of the rate coefficient (up to 3 orders of magnitude) relative to calculations which ignore the geometric phase. The results are interpreted using a new quantum interference mechanism which is unique to ultracold collisions. Significant effects of the geometric phase also appear in the rotationally resolved differential cross sections which lead to a very different oscillatory structure in both energy and scattering angle. Several shape resonances occur in the 1– $10\,{\rm{K}}$ energy range and the geometric phase is shown to significantly alter the predicted resonance spectrum. The geometric phase effects and ultracold rate coefficients depend sensitively on the nuclear spin. Thus, experimentalists may be able to control the reaction by the selection of a particular nuclear spin state.https://doi.org/10.1088/1367-2630/aa4fd2geometric phaseultracold moleculesultracold chemistryquantum interferenceatomic and molecular collisions |
| spellingShingle | B K Kendrick Jisha Hazra N Balakrishnan Geometric phase effects in the ultracold D + HD D + HD and D + HD H + D2 reactions New Journal of Physics geometric phase ultracold molecules ultracold chemistry quantum interference atomic and molecular collisions |
| title | Geometric phase effects in the ultracold D + HD D + HD and D + HD H + D2 reactions |
| title_full | Geometric phase effects in the ultracold D + HD D + HD and D + HD H + D2 reactions |
| title_fullStr | Geometric phase effects in the ultracold D + HD D + HD and D + HD H + D2 reactions |
| title_full_unstemmed | Geometric phase effects in the ultracold D + HD D + HD and D + HD H + D2 reactions |
| title_short | Geometric phase effects in the ultracold D + HD D + HD and D + HD H + D2 reactions |
| title_sort | geometric phase effects in the ultracold d hd d hd and d hd h d2 reactions |
| topic | geometric phase ultracold molecules ultracold chemistry quantum interference atomic and molecular collisions |
| url | https://doi.org/10.1088/1367-2630/aa4fd2 |
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