Descriptors and probability distributions in MO theory: weighted Mulliken matrices and molecular quantum similarity measures

DOI10.1007/S10910-005-9049-6zbMath1101.81353OpenAlexW1998984816WikidataQ62511251 ScholiaQ62511251MaRDI QIDQ2503755

Ramon Carbó-Dorca

Publication date: 22 September 2006

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-005-9049-6

zbMATH Keywords

molecular descriptorsMulliken population analysismolecular discrete probability distributionsweighted Mulliken matricesweighted Mulliken populations

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55) Applications of Brownian motions and diffusion theory (population genetics, absorption problems, etc.) (60J70)

Related Items (4)

Quantum similarity matrices column set as holograms of DF molecular point clouds ⋮ Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces ⋮ Enfolded conformational spaces: definition of the chemical quantum mechanical multiverse under Born-Oppenheimer approximation ⋮ Determining symmetry changes during a chemical reaction: the case of diazene isomerization

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• A mathematical discussion on density and shape functions, vector semispaces and related questions
• Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
• Quantum QSAR and the eigensystems of stochastic quantum similarity matrices

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