THE VIRIAL THEOREM AND INTERNAL $ROTATIONS^{*}$

TL;DRAbstract

“The virial theorem is used to show that the barrier to internal rotation. $\\Delta $W, is \\[ \\Delta W={^{1}/_{2}}\\Delta <V>=-\\Delta<T> \\] where V is the total electrostatic potential energy operator, T is the electronic kinetic energy operator and the average is over electronic space. These criteria, which are exact within the Born-Oppenheimer approximation, are applied to some of the theoretical models that have previously been proposed for internal rotations.”

Chat with Paper

AI Agents for this Paper