Variational-Perturbation theory in the LCAO-MO method for closed-shell molecules

✍ Scribed by Yu. B. Malykhanov

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 571 KB
• Volume: 21
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560210205

✦ Synopsis

Abstract

Using the variational principle, equations have been obtained for density matrix of molecules with the external perturbation of the common type present. The perturbed wave function was taken as a superposition of the ground and single‐excited configurations made of the Hartree‐Fock molecular spin orbitals. On the basis of these equations a series of variants of static perturbation theory have been worked out for the ground and excited states of closed‐shell molecules.