VIBRATIONAL-ENERGY TRANSFER IN ORGANIC-MOLECULES .2. HELIUM + ETHENE
A systematic procedure is described for calculating rate constants for the relaxation and excitation of the low-lying vibrational energy levels of organic molecules in collisions with atoms. The method involves an approximate solution to the three-dimensional quantum-dynamical equations of motion fo...
| Main Author: | |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
1984
|
| _version_ | 1826294006673309696 |
|---|---|
| author | Clary, D |
| author_facet | Clary, D |
| author_sort | Clary, D |
| collection | OXFORD |
| description | A systematic procedure is described for calculating rate constants for the relaxation and excitation of the low-lying vibrational energy levels of organic molecules in collisions with atoms. The method involves an approximate solution to the three-dimensional quantum-dynamical equations of motion for the atom-molecule system. The atom-molecule potential energy surface is obtained from self-consistent-field data. A general computer program has been developed that should be applicable to many organic molecules. Application of the method is made to the calculation of vibrational relaxation rate constants for eight different vibrational modes of cyclopropane in collisions with helium atoms. Excellent agreement is obtained between the calculated rate constant for average vibration-translation energy transfer and that obtained in a laser fluorescence experiment. It is found that there is a preferential transfer of translational energy into the vibrations of the CH2 group, compared to the energy transfer into the deformation mode of the carbon ring in cyclopropane. © 1984 American Chemical Society. |
| first_indexed | 2024-03-07T03:38:58Z |
| format | Journal article |
| id | oxford-uuid:bd3d5a81-472d-47ba-93ab-fcd2d5b9f9de |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T03:38:58Z |
| publishDate | 1984 |
| record_format | dspace |
| spelling | oxford-uuid:bd3d5a81-472d-47ba-93ab-fcd2d5b9f9de2022-03-27T05:30:13ZVIBRATIONAL-ENERGY TRANSFER IN ORGANIC-MOLECULES .2. HELIUM + ETHENEJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:bd3d5a81-472d-47ba-93ab-fcd2d5b9f9deEnglishSymplectic Elements at Oxford1984Clary, DA systematic procedure is described for calculating rate constants for the relaxation and excitation of the low-lying vibrational energy levels of organic molecules in collisions with atoms. The method involves an approximate solution to the three-dimensional quantum-dynamical equations of motion for the atom-molecule system. The atom-molecule potential energy surface is obtained from self-consistent-field data. A general computer program has been developed that should be applicable to many organic molecules. Application of the method is made to the calculation of vibrational relaxation rate constants for eight different vibrational modes of cyclopropane in collisions with helium atoms. Excellent agreement is obtained between the calculated rate constant for average vibration-translation energy transfer and that obtained in a laser fluorescence experiment. It is found that there is a preferential transfer of translational energy into the vibrations of the CH2 group, compared to the energy transfer into the deformation mode of the carbon ring in cyclopropane. © 1984 American Chemical Society. |
| spellingShingle | Clary, D VIBRATIONAL-ENERGY TRANSFER IN ORGANIC-MOLECULES .2. HELIUM + ETHENE |
| title | VIBRATIONAL-ENERGY TRANSFER IN ORGANIC-MOLECULES .2. HELIUM + ETHENE |
| title_full | VIBRATIONAL-ENERGY TRANSFER IN ORGANIC-MOLECULES .2. HELIUM + ETHENE |
| title_fullStr | VIBRATIONAL-ENERGY TRANSFER IN ORGANIC-MOLECULES .2. HELIUM + ETHENE |
| title_full_unstemmed | VIBRATIONAL-ENERGY TRANSFER IN ORGANIC-MOLECULES .2. HELIUM + ETHENE |
| title_short | VIBRATIONAL-ENERGY TRANSFER IN ORGANIC-MOLECULES .2. HELIUM + ETHENE |
| title_sort | vibrational energy transfer in organic molecules 2 helium ethene |
| work_keys_str_mv | AT claryd vibrationalenergytransferinorganicmolecules2heliumethene |