Canonical Approaches to Applications of the Virial Theorem

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• 作者：Jay R. Walton ; Luis A. Rivera?Rivera ; Robert R. Lucchese ; John W. Bevan
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：February 11, 2016
• 年：2016
• 卷：120
• 期：5
• 页码：817-823
• 全文大小：410K
• ISSN：1520-5215

文摘

Canonical approaches are applied for investigation of the extraordinarily accurate electronic ground state potentials of H<sub>2sub><sup>+sup>, H<sub>2sub>, HeH<sup>+sup>, 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 H<sub>2sub>, HeH<sup>+sup>, and LiH with H<sub>2sub><sup>+sup> 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.