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Construction of an effective hamiltonian for open-shell molecular systems

✍ Scribed by Stanislav Biskupič; Vladimír Kvasnička

Book ID
104580602
Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
511 KB
Volume
21
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

An effective Hamiltonian for open‐shell molecular systems is constructed. The unrestricted Hartree–Fock orbitals are applied as a basis set of one‐particle functions. This effective Hamiltonian is determined as a simple product of the original total Hamiltonian and the spin annihilator. The second‐quantization formalism and the Feynman–Goldstone diagrammatic technique are used. The resulting effective hamiltonian is composed of zero‐ to four‐particle terms. A possibility of applying the nondegenerate diagrammatic perturbation theory constructed over this effective Hamiltonian is discussed.

📜 SIMILAR VOLUMES

On an application of the intermediate Ha
On an application of the intermediate Hamiltonian method for molecular systems
✍ Rikuzo Seto; Ivan V. Stankevich 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 188 KB 👁 2 views

An application of the intermediate Hamiltonian method is reported in estimation of the lower bounds to the potential energy curve of the hydrogen molecule ion. An improvement of the method and its limitation are also discussed.