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The lowest state of HC2N: Potentiality of triangular singlet 1A′

✍ Scribed by Tsuneo Hirano; Naoya Nakagawa; Akinori Murakami; Okio Nomura

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 204 KB
Volume: 162
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85072-9

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✦ Synopsis

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 method which had been built in the GAUSSIAN 82 program. The geometry of 'A' is planar and has the following parameters; R(CC')=1.418 A, R(CN)=1.432 A, R(NC')=1.318 A, R(CH)=1.080 A, f NCC' =62.98", and LHCC'= 137. 96

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