scholarly journals The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

ChemPhysChem ◽  
2018 ◽  
Vol 19 (6) ◽  
pp. 724-735 ◽  
Author(s):  
Corentin Lefebvre ◽  
Hassan Khartabil ◽  
Jean-Charles Boisson ◽  
Julia Contreras-García ◽  
Jean-Philip Piquemal ◽  
...  
Keyword(s):  
Wave Function ◽  
Weak Interactions ◽  
New Approach ◽  
Gradient Model

scholarly journals INTEGRAL TRANSFORM TECHNIQUE FOR MESON WAVE FUNCTIONS

1996 ◽  
Vol 11 (20) ◽  
pp. 1611-1626 ◽  
Author(s):  
A.P. BAKULEV ◽  
S.V. MIKHAILOV
Keyword(s):  
Wave Function ◽  
Sum Rules ◽  
Integral Transform ◽  
Wave Functions ◽  
Sum Rule ◽  
New Approach ◽  
Exactly Solvable ◽  
The Stability ◽  
The Masses ◽  
Integral Transform Technique

In a recent paper1 we have proposed a new approach for extracting the wave function of the π-meson φπ(x) and the masses and wave functions of its first resonances from the new QCD sum rules for nondiagonal correlators obtained in Ref. 2. Here, we test our approach using an exactly solvable toy model as illustration. We demonstrate the validity of the method and suggest a pure algebraic procedure for extracting the masses and wave functions relating to the case under investigation. We also explore the stability of the procedure under perturbations of the theoretical part of the sum rule. In application to the pion case, this results not only in the mass and wave function of the first resonance (π′), but also in the estimation of π″-mass.

THE SUPERFLUID PHASES OF LIQUID 3He: BCS THEORY

2010 ◽  
Vol 24 (25) ◽  
pp. 2525-2539 ◽  
Author(s):  
A. J. LEGGETT
Keyword(s):  
Magnetic Field ◽  
Wave Function ◽  
Weak Interactions ◽  
Spin Fluctuation ◽  
Zero Magnetic Field ◽  
Bcs Theory ◽  
Neutral System ◽  
Cooper Pairing ◽  
Pair Wave Function

Following the success of the original BCS theory as applied to superconductivity in metals, it was suggested that the phenomenon of Cooper pairing might also occur in liquid 3- He , though unlike the metallic case the pairs would most likely form in an anisotropic state, and would then lead in this neutral system to superfluidity. However, what had not been anticipated was the richness of the phenomena which would be revealed by the experiments of 1972. In the first place, even in a zero magnetic field there is not one but two superfluid phases, and the explanation of this involves ideas concerning "spin fluctuation feedback" which have no obvious analog in metals. Secondly, the anisotropic nature of the pair wave function, which in the case of the B phase is quite subtle, and the fact that the orientation must be the same for all the pairs, leads to a number of qualitatively new effects, in particular to a spectacular amplification of ultra-weak interactions seen most dramatically in the NMR behavior. In this chapter I review the application of BCS theory to superfluid 3- He with emphasis on these novel features.

Probing the Wave Function of a Surface State in Ag(111): A New Approach

1985 ◽  
Vol 55 (22) ◽  
pp. 2483-2486 ◽  
Author(s):  
T. C. Hsieh ◽  
T. Miller ◽  
T. -C. Chiang
Keyword(s):  
Wave Function ◽  
Surface State ◽  
New Approach

Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems

2021 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Visual Analysis ◽  
Weak Interactions ◽  
Chem Phys ◽  
Noncovalent Interaction ◽  
Chemical Systems ◽  
Gradient Model ◽  
Atom Pairs ◽  
New Variant ◽  
Physical Background ◽  
User Friendly

The independent gradient model (IGM) originally proposed in Phys. Chem. Chem. Phys., 19, 17928 (2017) has been increasingly popular in visual analysis of intramolecular and intermolecular interactions in recent years, and it has many clear advantages over the widely employed noncovalent interaction (NCI) method, such as intrafragment and interfragment interactions can be elegantly isolated and thus separately studied, the isosurfaces are smoother and less jaggy. However, we frequently observed that there is an evident shortcoming of IGM map in graphically studying weak interactions, that is its isosurfaces are usually too bulgy; in these cases, not only the graphical effect is poor, but also the color on some areas on the isosurfaces is inappropriate and may lead to erroneous analysis conclusions. In addition, the IGM method was originally proposed based on promolecular density, which is quite crude and does not take actual electronic structure into account. In this article, we first present a detailed overview of the IGM analysis, and then propose our new variant of IGM, namely IGM based on Hirshfeld partition of molecular density (IGMH), which replaces the free-state atomic densities involved in the IGM method with the atomic densities derived by Hirshfeld partition of actual molecular electron density. This change makes IGM have more rigorous physical background. In addition, we describe some indices defined on the top of IGM or IGMH framework to quantify contributions from various atoms or atom pairs to interaction between specific fragments. A large number of application examples in this article, including molecular and periodic systems, weak and chemical bond interactions, fully demonstrate the important value of IGMH in intuitively understanding interactions in chemical systems. Comparisons also showed that the IGMH usually has markedly better graphical effect than IGM and overcomes known problems in IGM. Currently IGMH analysis has been efficiently supported in our freely available and user-friendly wavefunction analysis code Multiwfn (http://sobereva.com/multiwfn), and a detailed tutorial is presented. We hope that IGMH will become a new popular method among chemists for exploring interactions in wide variety of chemical systems.

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