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The lowest state of HC2N: potentiality of triangular singlet 1A

โœ Scribed by T. Hirano; N. Nakagawa; A. Murakami; O. Nomura


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
30 KB
Volume
165
Category
Article
ISSN
0009-2614

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Calculations on the energy of the possible isomers of HC2N revealed that the triangular 'A' state was lowest lying at I .3 kcall mol below the bent 'A" state which is theoretically lower than the linear 'I-state. The geometries were determined by the secondorder Mtiller-Plesset (MP2) perturbation me

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