scholarly journals Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature

2021 ◽  
Vol 23 (1) ◽  
pp. 233
Author(s):  
Małgorzata Domagała ◽  
Sílvia Simon and Marcin Palusiak
Keyword(s):  
Hydrogen Bond ◽  
Interaction Energy ◽  
Electron Density ◽  
Intermolecular Hydrogen Bond ◽  
Many Body ◽  
Body Interaction ◽  
The Many ◽  
Three Body ◽  
Interaction Approach ◽  
Original Concept

In the presented research, we address the original concept of resonance-assisted hydrogen bonding (RAHB) by means of the many-body interaction approach and electron density delocalization analysis. The investigated molecular patterns of RAHBs are open chains consisting of two to six molecules in which the intermolecular hydrogen bond stabilizes the complex. Non-RAHB counterparts are considered to be reference systems. The results show the influence of the neighbour monomers on the unsaturated chains in terms of the many-body interaction energy contribution. Exploring the relation between the energy parameters and the growing number of molecules in the chain, we give an explicit extrapolation of the interaction energy and its components in the infinite chain. Electron delocalization within chain motifs has been analysed from three different points of view: three-body delocalization between C=C-C, two-body hydrogen bond delocalization indices and also between fragments (monomers). A many-body contribution to the interaction energy as well as electron density helps to establish the assistance of resonance in the strength of hydrogen bonds upon the formation of the present molecular chains. The direct relation between interaction energy and delocalization supports the original concept, and refutes some of the criticisms of the RAHB idea.

LATTICE DYNAMICS OF MgO USING THREE-BODY FORCE SHELL MODEL

1989 ◽  
Vol 03 (10) ◽  
pp. 771-776 ◽  
Author(s):  
S. MOHAN ◽  
T. RADJAKOUMAR
Keyword(s):  
Shell Model ◽  
Lattice Dynamics ◽  
Spectroscopic Data ◽  
Body Force ◽  
Phonon Dispersion ◽  
Many Body ◽  
Body Interaction ◽  
Lattice Potential ◽  
The Many ◽  
Three Body

A modified three-body force shell model is applied to evaluate the phonon dispersion values of MgO. The many-body interaction in the lattice potential is well accounted for by this theory. The values of the phonon frequencies evaluated by this method are in good confirmation with the neutron spectroscopic data.

Many-body Green functions in nuclear physics

2017 ◽  
Vol 26 (01n02) ◽  
pp. 1740025 ◽  
Author(s):  
J. Speth ◽  
N. Lyutorovich
Keyword(s):  
Nuclear Physics ◽  
Green Functions ◽  
Many Body ◽  
General Applicability ◽  
Pair Correlations ◽  
Self Consistent ◽  
The Many ◽  
The One ◽  
General Relations ◽  
Three Body

Many-body Green functions are a very efficient formulation of the many-body problem. We review the application of this method to nuclear physics problems. The formulas which can be derived are of general applicability, e.g., in self-consistent as well as in nonself-consistent calculations. With the help of the Landau renormalization, one obtains relations without any approximations. This allows to apply conservation laws which lead to important general relations. We investigate the one-body and two-body Green functions as well as the three-body Green function and discuss their connection to nuclear observables. The generalization to systems with pair correlations are also presented. Numerical examples are compared with experimental data.

First-Principles Study on Crystal Configuration and Many-Body Cohesive Energy of Solid Argon

2019 ◽  
Vol 807 ◽  
pp. 135-140
Author(s):  
Xi Jin Fu
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
First Principles ◽  
Total Potential Energy ◽  
Basis Set ◽  
Many Body ◽  
Body Interaction ◽  
Total Potential ◽  
Geometric Configurations ◽  
Solid Argon

Based on the first-principles, using CCSD(T) ab initio calculation method, many-body potential energy of solid argon are accurately calculated with the atomic distance R from 2.0Å to 3.6Å at T=300K, and firstly establish and discuss the face-centered cubic (fcc) atomic crystal configurations of two-, three-, and four-body terms by geometry optimization. The results shows that the total number of (Ar)2 clusters is 903, which belongs to 12 different geometric configurations, the total number of (Ar)3 clusters is 861, which belongs to 25 different geometric configurations, and the total number of (Ar)4 clusters of is 816 which belongs to 27 different geometric configurations. We find that the CCSD(T) with the aug-cc-pVQZ basis set is most accurate and practical by comprehensive consideration. The total potential energy Un reachs saturation at R>2.0Å when the only two-and three-body interaction energy are considered. When R≤2.0Å, the total potential energy Un must consider four-and higher-body interaction energy to achieve saturation. Many-body expansion potential of fcc solid argon is an exchange convergent series.

scholarly journals Hubbard-Stratonovich-like Transformations for Few-Body Interactions

2018 ◽  
Vol 175 ◽  
pp. 11012
Author(s):  
Christopher Körber ◽  
Evan Berkowitz ◽  
Thomas Luu
Keyword(s):  
Perturbation Theory ◽  
Great Accuracy ◽  
Quantum Systems ◽  
Collective Phenomena ◽  
Many Body ◽  
Chiral Perturbation ◽  
Body Level ◽  
The Many ◽  
Three Body ◽  
Number Of Particles

Through the development of many-body methodology and algorithms, it has become possible to describe quantum systems composed of a large number of particles with great accuracy. Essential to all these methods is the application of auxiliary fields via the Hubbard-Stratonovich transformation. This transformation effectively reduces two-body interactions to interactions of one particle with the auxiliary field, thereby improving the computational scaling of the respective algorithms. The relevance of collective phenomena and interactions grows with the number of particles. For many theories, e.g. Chiral Perturbation Theory, the inclusion of three-body forces has become essential in order to further increase the accuracy on the many-body level. In this proceeding, the an-alytical framework for establishing a Hubbard-Stratonovich-like transformation, which allows for the systematic and controlled inclusion of contact three-and more-body inter-actions, is presented.

scholarly journals Double step structure and meandering due to the many body interaction at GaN(0001) surface in N-rich conditions

2011 ◽  
Vol 109 (2) ◽  
pp. 023515 ◽  
Author(s):  
Magdalena A. Załuska-Kotur ◽  
Filip Krzyżewski ◽  
Stanisław Krukowski
Keyword(s):  
Many Body ◽  
Double Step ◽  
Body Interaction ◽  
Step Structure ◽  
The Many

scholarly journals Chain-like ground states in three dimensions

2018 ◽  
Vol 2 (1) ◽  
Author(s):  
Giuliano Lazzaroni ◽  
Ulisse Stefanelli
Keyword(s):  
Interaction Energy ◽  
Ground States ◽  
Three Dimensions ◽  
Mechanical Modeling ◽  
Body Interaction ◽  
Interaction Terms ◽  
The Stability ◽  
Three Body ◽  
Molecular Mechanical Modeling

Abstract We investigate the minimization of configurational energies of Brenner type. These include two- and three-body interaction terms, which favor the alignment of first neighbors. In particular, such configurational energies arise in connection with the molecular-mechanical modeling of covalent$sp$-bonding in carbon. Ground states in three dimensions are characterized and the stability of chains and rings is discussed. The interaction energy is then augmented with terms corresponding to weaker interactions favoring the stratification of configurations. This gives rise to stratified structures, which are reminiscent of nanoscrolls and multi-wall nanotubes. Optimal stratified configurations are identified and their geometry is discussed.

Exploring the rare S—H...S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid

2017 ◽  
Vol 73 (4) ◽  
pp. 626-633 ◽  
Author(s):  
Mysore. S Pavan ◽  
Sounak Sarkar ◽  
Tayur N. Guru Row
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Charge Density ◽  
Interaction Energy ◽  
Electron Density ◽  
Type I ◽  
Weak Hydrogen Bond ◽  
Topological Features ◽  
Density Analysis ◽  
Density Study

Experimental and theoretical charge density analyses on isomers of mercaptobenzoic acid have been carried out to quantify the hydrogen bonding of the hitherto less explored thiols, to assess the strength of the interactions using the topological features of the electron density. The electron density study offers interesting insights into the nature of the S—H...S interaction. The interaction energy is comparable with that of a weak hydrogen bond. The strength and directionality of the S—H...S hydrogen bond is demonstrated to be mainly due to the conformation locking potential of the intramolecular S...O chalcogen bond in 2-mercaptobenzoic acid and is stronger than in 3-mercaptobenzoic acid, which lacks the intramolecular S...O bond. Thepara-substituted mercaptobenzoic acid depicts a type I S...S interaction.

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