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Analytical and self-consistent quantum mechanical model for

✍ Scribed by Bart Sorée; Wim Magnus; Geoffrey Pourtois

Book ID
118299439
Publisher
Springer
Year
2008
Tongue
English
Weight
361 KB
Volume
7
Category
Article
ISSN
1569-8025

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Methods of Molecular Quantum Mechanics |
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✍ Magnasco, Valerio 📂 Article 📅 2009 🏛 John Wiley & Sons, Ltd ⚖ 559 KB

## Self-consistent-field Calculations and Model Hamiltonians Hartree-Fock (HF) theory was developed in the early 1930s by the theoretical physicists Hartree (1928a, 1928b) and Fock (1930) to deal with the quantum mechanical problem of many-particle atomic and molecular systems. Initially developed

Quantum mechanical/molecular mechanical
Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals
✍ Ferenczy, Gy�rgy G.; Csonka, G�bor I.; N�ray-Szab�, G�bor; �ngy�n, J�nos G. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 249 KB 👁 1 views

The self-consistent Madelung potential SCMP approach for calculating molecular wave functions for a subunit embedded in a symmetrical environment constituted by the copies of the subunit is implemented with semiempirical NDDO model Hamiltonians and supplemented with empirically parameterized dispers