Reduced dimension discrete variable representation study of cis-trans isomerization in the S1 state of C2H2

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...

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Bibliographic Details
Main Authors: Baraban, Joshua H., Beck, A. R., Steeves, A. H., Stanton, J. F.
Other Authors: Massachusetts Institute of Technology. Department of Chemistry
Format: Article
Language:en_US
Published: American Institute of Physics (AIP) 2012
Online Access:http://hdl.handle.net/1721.1/73979

Internet

http://hdl.handle.net/1721.1/73979

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