Theoretical study of barrier height to linearity of bent triatomic molecules

Jae Shin Lee
March 1997
Journal of Chemical Physics;3/8/1997, Vol. 106 Issue 10, p4022
Academic Journal
Examines the effects of a basis set and correlation method on barrier height to linearity of bent triatomic CH [sub 2] and water in their ground electronic states. Use of a systematic ab initio investigation; Effect of slower convergence of energy at linear saddle point geometry than at bent equilibrium geometry; Effect of frozen core approximation in correlated calculations.


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