Canonical Approaches to Applications of the Virial Theorem.
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Canonical approaches are applied for investigation of the extraordinarily accurate electronic ground state potentials of H2(+), H2, HeH(+), and LiH using the virial theorem. These approaches will be dependent on previous investigations involving the canonical nature of E(R), the Born-Oppenheimer potential, and F(R), the associated force of E(R), that have been demonstrated to be individually canonical to high accuracy in the case of the systems investigated. Now, the canonical nature of the remaining functions in the virial theorem [the electronic kinetic energy T(R), the electrostatic potential energy V(R), and the function W(R) = RF(R)] are investigated and applied to H2, HeH(+), and LiH with H2(+) chosen as reference. The results will be discussed in the context of a different perspective of molecular bonding that goes beyond previous direct applications of the virial theorem.
author list (cited authors)
Walton, J. R., Rivera-Rivera, L. A., Lucchese, R. R., & Bevan, J. W.
complete list of authors
Walton, Jay R||Rivera-Rivera, Luis A||Lucchese, Robert R||Bevan, John W