Quantum information-based analysis of electron-deficient bonds

Abstract

Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here for the first time, we extend the use of this mathematical toolbox for the description of electron-deficient bonds. We start by verifying the theory on the textbook example of a molecule with three-center two-electron bonds, namely the diborane(6). We then show that the correlation theory of the chemical bond is able to properly describe bonding situation in more exotic molecules which have been synthetized and characterized only recently, in particular the diborane molecule with four hydrogen atoms [diborane(4)] and neutral zerovalent s-block beryllium complex, whose surprising stability was attributed to a strong three-center two-electron $\pi$ bond stretching across the C-Be-C core. Our approach is of a high importance especially in the light of a constant chase after novel compounds with extraordinary properties where the bonding is expected to be unusual.

References in corpus (43)

• Quantum entanglement
• The density-matrix renormalization group in the age of matrix product states
• Concentrating Partial Entanglement by Local Operations
• Distributed Entanglement
• Unified View of Quantum and Classical Correlations
• General Monogamy Inequality for Bipartite Qubit Entanglement
• Measures and applications of quantum correlations
• Automated Selection of Active Orbital Spaces
• The density matrix renormalization group for ab initio quantum chemistry
• Tensor product methods and entanglement optimization for ab initio quantum chemistry
• Measuring orbital interaction using quantum information theory
• Controlling the accuracy of the density matrix renormalization group method: The Dynamical Block State Selection approach
• Simulating Strongly Correlated Quantum Systems with Tree Tensor Networks
• Quantum information analysis of electronic states at different molecular structures
• An Efficient Matrix Product Operator Representation of the Quantum-Chemical Hamiltonian
• Entanglement Measures for Single- and Multi-Reference Correlation Effects
• Quantum data compression, quantum information generation, and the density-matrix renormalization group method
• Two-site entropy and quantum phase transitions in low-dimensional models
• Efficient Tree Tensor Network States (TTNS) for Quantum Chemistry: Generalizations of the Density Matrix Renormalization Group Algorithm
• Orbital entanglement in bond-formation processes
• Multipartite entanglement measures
• Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations
• Orbital entanglement in quantum chemistry
• Accurate ab initio spin densities
• Four-Component Density Matrix Renormalization Group
• Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
• Fermionic orbital optimisation in tensor network states
• Equilibrium Statistical Mechanics of Fermion Lattice Systems
• Quantum entanglement between electronic and vibrational degrees of freedom in molecules
• T3NS: three-legged tree tensor network states
• Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
• The correlation theory of the chemical bond
• Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach
• Quantum Entanglement in Carbon-Carbon, Carbon-Phosphorus and Silicon-Silicon Bonds
• A quantum informational approach for dissecting chemical reactions
• Entanglement patterns and generalized correlation functions in quantum many body systems
• Partial separability revisited: Necessary and sufficient criteria
• On Mutual Information in Multipartite Quantum States and Equality in Strong Subadditivity of Entropy
• Analysis of Electron Correlation Effects in Strongly Correlated Systems (${\mathrm{N}}_2$ and ${\mathrm{N}}_2^{+}$) by applying DMRG and Quantum Information Theory
• Dissecting the Bond Formation Process of $d^{10}$-Metal-Ethene Complexes with Multireference Approaches
• Entanglement production by independent quantum channels
• The classification of multipartite quantum correlation
• Self-Adaptive Tensor Network States with Multi-Site Correlators

Cited by in corpus (6)

• Concept of orbital entanglement and correlation in quantum chemistry
• Combining the in-medium similarity renormalization group with the density matrix renormalization group: Shell structure and information entropy
• Fermionic systems for quantum information people
• k-stretchability of entanglement, and the duality of k-separability and k-producibility
• Quantum correlations in molecules: from quantum resourcing to chemical bonding
• Spin-free orbital entropy, mutual information, and correlation analysis