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Methods of molecular quantum mechanics
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In this article, a survey of many-electron wavefunctions spin and permutation symmetry is presented, including the Electron Distribution Self-Consistent Field Theory Valence Bond Theory Multiconfiguration SCF Theory Perturbation Theory and Diagram Techniques Large-Scale CI and the Unitary-Group Approach Small Terms in the Hamiltonian Static Properties Dynamic Properties Dynamic properties and Response Theory Propagator and Equation-of-Motion Methods Intermolecular Forces Appendixes: Atomic Orbitals Angular Momentum Symmetry and Group Concepts RelativisticAbstract:
Introductory Survey Mathematical Methods Many-Electron Wavefunctions Spin and Permutation Symmetry Digression: The Electron Distribution Self-Consistent Field Theory Valence Bond Theory Multiconfiguration SCF Theory Perturbation Theory and Diagram Techniques Large-Scale CI and the Unitary-Group Approach Small Terms in the Hamiltonian Static Properties Dynamic Properties and Response Theory Propagator and Equation-of-Motion Methods Intermolecular Forces Appendixes: Atomic Orbitals Angular Momentum Symmetry and Group Concepts Relativistic Terms in the Hamiltonian References Indexread more
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Partitioning in Multiconfiguration Perturbation Theory
TL;DR: In this article, a simple and effective formulation of multi-configuration perturbation theory is reviewed emphasizing the various possibilities for partitioning the Hamiltonian, and different principles how traditional partitionings (like that of Moller and Plesset or Epstein and Nesbet) can be generalized to the multiconfigurational case.
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What can we learn from two-center three-electron bonding with the topological analysis of ELF?
Isabelle Fourré,Bernard Silvi +1 more
TL;DR: In this article, a review of the abundant literature on the two-center three-electron (2c-3e) bonding, which plays a crucial role in electron transfer and radical chemistry, is presented.
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Effects of a quantum‐mechanical lattice on the electronic structure and d–d spectrum of the (MnF6)4− cluster in Mn2+ :KZnF3
TL;DR: In this paper, the electronic structure of the Mn2+ :KZnF3 impurity system has been computed by means of a Hartree-Fock-Roothaan cluster model.
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The Missing Link: Au191(SPh-tBu)66 Janus Nanoparticle with Molecular and Bulk-Metal-like Properties.
Naga Arjun Sakthivel,Masoud Shabaninezhad,Luca Sementa,Bokwon Yoon,Mauro Stener,Robert L. Whetten,Guda Ramakrishna,Alessandro Fortunelli,Uzi Landman,Amala Dass +9 more
TL;DR: The monotwinned inner core structure of the ligand capped Au191 nanomolecule provides the critical missing link, and bridges the size-evolution gap between the molecular multiple-twinning regime and the bulk-metal-like particles with untwinned fcc structure.
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Spin-spin coupling constants and triplet instabilities in Kohn-Sham theory
TL;DR: In this paper, the sensitivity of spin-spin coupling constants to triplet instabilities in Kohn-Sham and Hartree-Fock theories was examined by correlating the quality of the spin-spider coupling constants and the lowest triplet excitation energy for a number of small molecules.