The C4H6̇+ potential energy surface. 2. The reaction of ethylene radical cation with acetylene

Journal of Physical Chemistry A

Volumn 102, Issue 46, 1998, Pages 9297-9307

  Hrouda, Vojtěch ^a   Čársky, Petr ^a   Ingr, Marek ^a   Chval, Zdenek ^a,c   Sastry, G Narahari ^b,d   Bally, Thomas ^b  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^b UNIVERSITY OF FRIBOURG   (Switzerland)

^c UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^d PONDICHERRY UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001028351     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982590h     Document Type: Article

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35. -1 at UHF), leading formally to PC (which is a transition state at these levels) but connecting in practice CC with TC.
36. This structure which may be viewed as a distonic radical cation is called but-3-en-4-ylium-1-yl according to the standard chemical nomenclature.
37. -1 for 0.05 au). Also, the respective normal coordinate varies greatly with differing step sizes. We tried to move downhill along the normal coordinate given by the force constant matrix obtained with a step size of 0.01 au. However, no matter how small we chose the distortion, the energy was invariably higher than that of the stationary point. Therefore, we cannot decide whether LC is a minimum or not on the RMP2 surface.
38. -1).
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55. Sastry, G. N.; unpublished results of B3LYP calculations.