Reduced dimension discrete variable representation study of cis-trans isomerization in the S1 state of C2H2
Isomerization between the cis and trans conformers of the S[subscript 1] state of acetylene is studied using a reduced dimension discrete variable representation (DVR) calculation. Existing DVR techniques are combined with a high accuracy potential energy surface and a kinetic energy operator derive...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics (AIP)
2012
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| Online Access: | http://hdl.handle.net/1721.1/73979 |