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Ab initio molecular orbital studies on a singlet-triplet splitting of C3H6 and C4H8 molecules

✍ Scribed by A.A. Ovchinnikov; I.L. Shamovsky; K.V. Bozhenko


Book ID
113257279
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
706 KB
Volume
251
Category
Article
ISSN
0166-1280

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Structures and stabilities of C6H3β¨₯6 iso
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The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ β€’ β€’ ion (1). The heat of formation of 1 Is e