Quasiclassical trajectory calculations and quantal wave packet calculations for vibrational energy transfer at energies above the dissociation threshold
Quantal wave packet calculations and quasiclassical trajectory calculations are reported for vibrational energy transfer and dissociation in collinear atom–diatom collisions. The system considered has the masses of H+H2 and is modelled with an extended LEPS potential energy surface. The conditions c...
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| Veröffentlicht in: | J. Chem. Phys.; (United States) 1980-12, Vol.73 (11), p.5726-5733 |
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| container_end_page | 5733 |
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| container_issue | 11 |
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| container_title | J. Chem. Phys.; (United States) |
| container_volume | 73 |
| creator | Gray, Joni C. Fraser, Gerald A. Truhlar, Donald G. Kulander, Kenneth C. |
| description | Quantal wave packet calculations and quasiclassical trajectory calculations are reported for vibrational energy transfer and dissociation in collinear atom–diatom collisions. The system considered has the masses of H+H2 and is modelled with an extended LEPS potential energy surface. The conditions considered are initial vibrational states n1=0,1, and 4 and initial relative translational energies up to 12 eV for the wave packet calculations and up to 13 eV for the trajectory calculations. This is higher in energy than previous comparisons of quantal and trajectory calculations. The quantal transition probabilities show higher thresholds than the trajectory ones, and then they oscillate about the trajectory results. The first and second moments of the final vibrational action are similar for both kinds of calculation. |
| doi_str_mv | 10.1063/1.440053 |
| format | Article |
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The system considered has the masses of H+H2 and is modelled with an extended LEPS potential energy surface. The conditions considered are initial vibrational states n1=0,1, and 4 and initial relative translational energies up to 12 eV for the wave packet calculations and up to 13 eV for the trajectory calculations. This is higher in energy than previous comparisons of quantal and trajectory calculations. The quantal transition probabilities show higher thresholds than the trajectory ones, and then they oscillate about the trajectory results. The first and second moments of the final vibrational action are similar for both kinds of calculation.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.440053</identifier><language>eng</language><publisher>United States</publisher><subject>ATOM COLLISIONS ; ATOM-MOLECULE COLLISIONS ; ATOMIC AND MOLECULAR PHYSICS ; COLLISIONS ; DISSOCIATION ; ENERGY LEVELS ; ENERGY TRANSFER ; ENERGY-LEVEL TRANSITIONS ; EXCITED STATES ; MOLECULE COLLISIONS 640304 -- Atomic, Molecular & Chemical Physics-- Collision Phenomena ; TRAJECTORIES ; VIBRATIONAL STATES</subject><ispartof>J. Chem. 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Chem. Phys.; (United States)</title><description>Quantal wave packet calculations and quasiclassical trajectory calculations are reported for vibrational energy transfer and dissociation in collinear atom–diatom collisions. The system considered has the masses of H+H2 and is modelled with an extended LEPS potential energy surface. The conditions considered are initial vibrational states n1=0,1, and 4 and initial relative translational energies up to 12 eV for the wave packet calculations and up to 13 eV for the trajectory calculations. This is higher in energy than previous comparisons of quantal and trajectory calculations. The quantal transition probabilities show higher thresholds than the trajectory ones, and then they oscillate about the trajectory results. The first and second moments of the final vibrational action are similar for both kinds of calculation.</description><subject>ATOM COLLISIONS</subject><subject>ATOM-MOLECULE COLLISIONS</subject><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>COLLISIONS</subject><subject>DISSOCIATION</subject><subject>ENERGY LEVELS</subject><subject>ENERGY TRANSFER</subject><subject>ENERGY-LEVEL TRANSITIONS</subject><subject>EXCITED STATES</subject><subject>MOLECULE COLLISIONS 640304 -- Atomic, Molecular & Chemical Physics-- Collision Phenomena</subject><subject>TRAJECTORIES</subject><subject>VIBRATIONAL STATES</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1980</creationdate><recordtype>article</recordtype><recordid>eNpVkM1KAzEURoMoWKvgIwRXbqYmk0kys5TiHxRE0PVwJ8nY1DGpSVrpm_i4ph03bu7lfpx7Fh9Cl5TMKBHshs6qihDOjtCEkroppGjIMZoQUtKiEUScorMYV4QQKstqgn5eNhCtGiDmCQNOAVZGJR92OJ9qM0Cy3kUMTuOvDbiUmW_YGrwG9WHSf6j3AW9tFw5nBo0z4X23d7rYm4AhjZE1Wdj5bElLg7WN0St7eMpBMHHpB32OTnoYorn421P0dn_3On8sFs8PT_PbRaFKXqWi6bSkXDUV1RwkaMEFVL3iUIGkrDdcs1J0fUd0ndFOGyM7YExwqWuolWRTdDV6fUy2jcomo5bKO5dbaIWsGyp4hq5HSAUfYzB9uw72E8KupaTd197Sdqyd_QLVYnop</recordid><startdate>19801201</startdate><enddate>19801201</enddate><creator>Gray, Joni C.</creator><creator>Fraser, Gerald A.</creator><creator>Truhlar, Donald G.</creator><creator>Kulander, Kenneth C.</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19801201</creationdate><title>Quasiclassical trajectory calculations and quantal wave packet calculations for vibrational energy transfer at energies above the dissociation threshold</title><author>Gray, Joni C. ; Fraser, Gerald A. ; Truhlar, Donald G. ; Kulander, Kenneth C.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c254t-9bd715c941d5a7ad656a4fc5a4a713fe5d326bfb0d89bdbdee7ba33657d8a8c73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1980</creationdate><topic>ATOM COLLISIONS</topic><topic>ATOM-MOLECULE COLLISIONS</topic><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>COLLISIONS</topic><topic>DISSOCIATION</topic><topic>ENERGY LEVELS</topic><topic>ENERGY TRANSFER</topic><topic>ENERGY-LEVEL TRANSITIONS</topic><topic>EXCITED STATES</topic><topic>MOLECULE COLLISIONS 640304 -- Atomic, Molecular & Chemical Physics-- Collision Phenomena</topic><topic>TRAJECTORIES</topic><topic>VIBRATIONAL STATES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gray, Joni C.</creatorcontrib><creatorcontrib>Fraser, Gerald A.</creatorcontrib><creatorcontrib>Truhlar, Donald G.</creatorcontrib><creatorcontrib>Kulander, Kenneth C.</creatorcontrib><creatorcontrib>Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>J. Chem. Phys.; (United States)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gray, Joni C.</au><au>Fraser, Gerald A.</au><au>Truhlar, Donald G.</au><au>Kulander, Kenneth C.</au><aucorp>Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quasiclassical trajectory calculations and quantal wave packet calculations for vibrational energy transfer at energies above the dissociation threshold</atitle><jtitle>J. Chem. Phys.; (United States)</jtitle><date>1980-12-01</date><risdate>1980</risdate><volume>73</volume><issue>11</issue><spage>5726</spage><epage>5733</epage><pages>5726-5733</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Quantal wave packet calculations and quasiclassical trajectory calculations are reported for vibrational energy transfer and dissociation in collinear atom–diatom collisions. The system considered has the masses of H+H2 and is modelled with an extended LEPS potential energy surface. The conditions considered are initial vibrational states n1=0,1, and 4 and initial relative translational energies up to 12 eV for the wave packet calculations and up to 13 eV for the trajectory calculations. This is higher in energy than previous comparisons of quantal and trajectory calculations. The quantal transition probabilities show higher thresholds than the trajectory ones, and then they oscillate about the trajectory results. The first and second moments of the final vibrational action are similar for both kinds of calculation.</abstract><cop>United States</cop><doi>10.1063/1.440053</doi><tpages>8</tpages></addata></record> |
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| identifier | ISSN: 0021-9606 |
| ispartof | J. Chem. Phys.; (United States), 1980-12, Vol.73 (11), p.5726-5733 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_440053 |
| source | AIP Digital Archive |
| subjects | ATOM COLLISIONS ATOM-MOLECULE COLLISIONS ATOMIC AND MOLECULAR PHYSICS COLLISIONS DISSOCIATION ENERGY LEVELS ENERGY TRANSFER ENERGY-LEVEL TRANSITIONS EXCITED STATES MOLECULE COLLISIONS 640304 -- Atomic, Molecular & Chemical Physics-- Collision Phenomena TRAJECTORIES VIBRATIONAL STATES |
| title | Quasiclassical trajectory calculations and quantal wave packet calculations for vibrational energy transfer at energies above the dissociation threshold |
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