2015/09/14 by Tibor Szilvási, Szilvási, T., Gergely Barcza +3
Chemistry · Computer Science · Mathematics · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Graph theory and applications #Strongly Correlated Electrons (cond-mat.str-el) #Various Chemistry Research Topics
paper · pdf · doi:10.48550/arxiv.1509.04241
openalex publication_date 2015/09/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.