An Application Of The Virial Theorem To Study Ah2 Structures Ii. Use Of Cndo/2 Wavefunctions

The simple form for the virial theorem for polyatomic molecules takes the form W=-Σti where ti is an orbital kinetic energy. It is applied to study shapes of molecules of AH2 type. Kinetic-energy-versus-angle diagrams are constructed with CNDO/2 wavefunctions that satisfy the virial theorem. The shapes of the molecules can be explained with the aid of the diagrams. © 1985 Springer-Verlag.67541342