An ab initio MO study on structures and energetics of C[sub 3]H[sup -], C[sub 3]H, C[sub 3]H[sup +]

Ikuta, Shigeru
March 1997
Journal of Chemical Physics;3/15/1997, Vol. 106 Issue 11, p4536
Academic Journal
Examines the geometrical structures of cyclic and linear conformers in C(sub3)H(supra -), C(sub 3)H and C(sub 3)H(supra +) using the full-valence CAssCF and CCSD(T) levels of theory. Relative stability between the cyclic and linear comformers; Basis set dependency; Small energy difference between the cyclic and linear in C(sub 3)H radical.


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