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Ab initio molecular orbital study of valence isomers of pyridine

โœ Scribed by Issa Yavari; Shahram Moradi; Hassan Kabiri Fard; Farahnaz Nourmohammadian; Daryush Tahmassebi


Book ID
114141787
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
83 KB
Volume
578
Category
Article
ISSN
0166-1280

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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+ โ€ข โ€ข ion (1). The heat of formation of 1 Is e