Concept of chemical bond and aromaticity based on quantum information theory

Abstract

Quantum information theory (QIT) emerged in physics as standard technique to extract relevant information from quantum systems. It has already contributed to the development of novel fields like quantum computing, quantum cryptography, and quantum complexity. This arises the question what information is stored according to QIT in molecules which are inherently quantum systems as well. Rigorous analysis of the central quantities of QIT on systematic series of molecules offered the introduction of the concept of chemical bond and aromaticity directly from physical principles and notions. We identify covalent bond, donor-acceptor dative bond, multiple bond, charge-shift bond, and aromaticity indicating unified picture of fundamental chemical models from ab initio.

7 pages, 3 figures

Cited by in corpus (5)

• The correlation theory of the chemical bond
• Analysis of two-orbital correlations in wavefunctions restricted to electron-pair states
• On the Multi-Reference Nature of Plutonium Oxides: PuO${}_2^{2+}$, PuO${}_2$, PuO${}_3$ and PuO${}_2$(OH)${}_2$
• Efficient reconstruction of CASCI-type wave functions for a DMRG state using quantum information theory and genetic algorithm
• Analysis of Electron Correlation Effects in Strongly Correlated Systems (${\mathrm{N}}_2$ and ${\mathrm{N}}_2^{+}$) by applying DMRG and Quantum Information Theory