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Ab initio study on structures and energetics of C3N+ isomers

✍ Scribed by Y.H Ding; X.R Huang; Z.S Li; J.Y Liu


Book ID
114143139
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
148 KB
Volume
454
Category
Article
ISSN
0166-1280

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Structures and stabilities of C6H3β¨₯6 iso
✍ Wolfram Koch; Helmut Schwarz πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 279 KB

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