Challenging the electrostatic σ ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach

2021 ◽  
Vol 42 (10) ◽  
pp. 676-687 ◽  
Author(s):  
Fernando Jiménez‐Grávalos ◽  
Miguel Gallegos ◽  
Ángel Martín Pendás ◽  
Alexander S. Novikov
Keyword(s):  
Halogen Bonding ◽  
Minimal Models ◽  
Interacting Quantum Atoms

Intramolecular halogen bonding: an interacting quantum atoms study

2016 ◽  
Vol 135 (2) ◽  
Author(s):  
Meziane Yahia-Ouahmed ◽  
Vincent Tognetti ◽  
Laurent Joubert
Keyword(s):  
Halogen Bonding ◽  
Interacting Quantum Atoms

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>

Recognition of a Novel Type X═N–Hal···Hal (X = C, S, P; Hal = F, Cl, Br, I) Halogen Bonding

2013 ◽  
Vol 117 (13) ◽  
pp. 2827-2834 ◽  
Author(s):  
Pavel V. Gushchin ◽  
Maxim L. Kuznetsov ◽  
Matti Haukka ◽  
Vadim Yu. Kukushkin
Keyword(s):  
Halogen Bonding

scholarly journals Parafermionization, bosonization, and critical parafermionic theories

2021 ◽  
Vol 2021 (4) ◽  
Author(s):  
Yuan Yao ◽  
Akira Furusaki
Keyword(s):  
Field Theory ◽  
Conformal Field Theory ◽  
Degrees Of Freedom ◽  
Lattice Models ◽  
Partition Functions ◽  
Minimal Models ◽  
Fermionic Model ◽  
Conformal Field ◽  
Critical Theories ◽  
Wigner Transformation

AbstractWe formulate a ℤk-parafermionization/bosonization scheme for one-dimensional lattice models and field theories on a torus, starting from a generalized Jordan-Wigner transformation on a lattice, which extends the Majorana-Ising duality atk= 2. The ℤk-parafermionization enables us to investigate the critical theories of parafermionic chains whose fundamental degrees of freedom are parafermionic, and we find that their criticality cannot be described by any existing conformal field theory. The modular transformations of these parafermionic low-energy critical theories as general consistency conditions are found to be unconventional in that their partition functions on a torus transform differently from any conformal field theory whenk >2. Explicit forms of partition functions are obtained by the developed parafermionization for a large class of critical ℤk-parafermionic chains, whose operator contents are intrinsically distinct from any bosonic or fermionic model in terms of conformal spins and statistics. We also use the parafermionization to exhaust all the ℤk-parafermionic minimal models, complementing earlier works on fermionic cases.

scholarly journals Defects and perturbation

2021 ◽  
Vol 2021 (4) ◽  
Author(s):  
Enrico M. Brehm
Keyword(s):  
Entanglement Entropy ◽  
Topological Defects ◽  
Field Theories ◽  
Two Dimensional ◽  
Conformal Field Theories ◽  
Minimal Models ◽  
Conformal Field

Abstract We investigate perturbatively tractable deformations of topological defects in two-dimensional conformal field theories. We perturbatively compute the change in the g-factor, the reflectivity, and the entanglement entropy of the conformal defect at the end of these short RG flows. We also give instances of such flows in the diagonal Virasoro and Super-Virasoro Minimal Models.

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