Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning
E. Francisco, Aurora Costales, María Menéndez-Herrero, Ángel Martín Pendás
Abstract
2008, 10, 5207). This provides intuitive Lewis descriptions from fully orbital invariant position space descriptors but depends on not immediately accessible higher order cumulant density matrices. By using an open quantum systems (OQS) perspective, we here show that the rigorously defined OQS fragment natural orbitals can be used to build a consistent real space adaptive natural density partitioning based only on spatial information and the system's one-particle density matrix. We show that this rs-AdNDP approach is a cheap, efficient, and robust technique that immerses electron counting arguments fully in the real space realm.
Topics & Concepts
Density matrixAtomic orbitalComputer scienceInvariant (physics)Quantum mechanicsQuantumWave functionStatistical physicsPhysicsTheoretical physicsElectronMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesMolecular spectroscopy and chirality