Investigation on the potential barrier to internal rotation in molecules-Ab initio calculation and energy partition of the internal rotation barrier in complex molecule H3N-BH3

2010 ◽  
Vol 10 (5) ◽  
pp. 385-389
Author(s):  
Qi-Yuan Zhang ◽  
Ji-Min Yan
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Potential Barrier ◽  
Ab Initio Calculation ◽  
Complex Molecule ◽  
Rotation Barrier ◽  
Energy Partition ◽  
Internal Rotation Barrier

The influence of basis set on the ab initio prediction of internal rotation barrier heights in ethene thiol

1992 ◽  
Vol 3 (1) ◽  
pp. 3-8 ◽  
Author(s):  
Christopher Plant ◽  
James E. Boggs ◽  
John N. Macdonald ◽  
Gwilym A. Williams
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Basis Set ◽  
Rotation Barrier ◽  
Barrier Heights ◽  
Ab Initio Prediction ◽  
Internal Rotation Barrier
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