Differentiation of Cation−π Bonding from Cation−π Intermolecular Interactions:  A Quantum Chemistry Study Using Density-Functional Theory and Morokuma Decomposition Methods

2003 ◽  
Vol 107 (13) ◽  
pp. 2296-2303 ◽  
Author(s):  
Weiliang Zhu ◽  
Xiaojian Tan ◽  
Jianhua Shen ◽  
Xiaomin Luo ◽  
Feng Cheng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Decomposition Methods ◽  
Functional Theory

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

Theoretical Methods

1992 ◽  
Author(s):  
John A. Tossell ◽  
David J. Vaughan
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Point Group ◽  
Theoretical Background ◽  
Wave Functions ◽  
General Reference ◽  
Functional Theory ◽  
Hartree Fock ◽  
Self Consistent Field

In this chapter, the most important quantum-mechanical methods that can be applied to geological materials are described briefly. The approach used follows that of modern quantum-chemistry textbooks rather than being a historical account of the development of quantum theory and the derivation of the Schrödinger equation from the classical wave equation. The latter approach may serve as a better introduction to the field for those readers with a more limited theoretical background and has recently been well presented in a chapter by McMillan and Hess (1988), which such readers are advised to study initially. Computational aspects of quantum chemistry are also well treated by Hinchliffe (1988). In the section that follows this introduction, the fundamentals of the quantum mechanics of molecules are presented first; that is, the “localized” side of Fig. 1.1 is examined, basing the discussion on that of Levine (1983), a standard quantum-chemistry text. Details of the calculation of molecular wave functions using the standard Hartree-Fock methods are then discussed, drawing upon Schaefer (1972), Szabo and Ostlund (1989), and Hehre et al. (1986), particularly in the discussion of the agreement between calculated versus experimental properties as a function of the size of the expansion basis set. Improvements on the Hartree-Fock wave function using configuration-interaction (CI) or many-body perturbation theory (MBPT), evaluation of properties from Hartree-Fock wave functions, and approximate Hartree-Fock methods are then discussed. The focus then shifts to the “delocalized” side of Fig. 1.1, first discussing Hartree-Fock band-structure studies, that is, calculations in which the full translational symmetry of a solid is exploited rather than the point-group symmetry of a molecule. A good general reference for such studies is Ashcroft and Mermin (1976). Density-functional theory is then discussed, based on a review by von Barth (1986), and including both the multiple-scattering self-consistent-field Xα method (MS-SCF-Xα) and more accurate basis-function-density-functional approaches. We then describe the success of these methods in calculations on molecules and molecular clusters. Advances in density-functional band theory are then considered, with a presentation based on Srivastava and Weaire (1987). A discussion of the purely theoretical modified electron-gas ionic models is followed by discussion of empirical simulation, and we conclude by mentioning a recent approach incorporating density-functional theory and molecular dynamics (Car and Parrinello, 1985).

Density functional theory study of intermolecular interactions of cyclic tetrazole dimers

2008 ◽  
Vol 867 (1-3) ◽  
pp. 78-84 ◽  
Author(s):  
Alireza Najafi Chermahini ◽  
Aseyeh Ghaedi ◽  
Abbas Teimouri ◽  
Fariborz Momenbeik ◽  
Hossein A. Dabbagh
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

A theoretical study of weak interactions in phenylenediamine homodimer clusters

2016 ◽  
Vol 18 (42) ◽  
pp. 29249-29257 ◽  
Author(s):  
Chengqian Yuan ◽  
Haiming Wu ◽  
Meiye Jia ◽  
Peifeng Su ◽  
Zhixun Luo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Weak Interactions ◽  
Interaction Energies ◽  
Functional Theory ◽  
Weak Intermolecular Interactions

Utilizing dispersion-corrected density functional theory (DFT) calculations, we demonstrate the weak intermolecular interactions of phenylenediamine dimer (pdd) clusters, emphasizing the local lowest energy structures and decomposition of interaction energies by natural bond orbital (NBO) and atoms in molecule (AIM) analyses.

scholarly journals Incisive Probing of Intermolecular Interactions in Molecular Crystals: Core Level Spectroscopy Combined with Density Functional Theory

2014 ◽  
Vol 118 (42) ◽  
pp. 12121-12129 ◽  
Author(s):  
Joanna S. Stevens ◽  
Che R. Seabourne ◽  
Cherno Jaye ◽  
Daniel A. Fischer ◽  
Andrew J. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Molecular Crystals ◽  
Core Level ◽  
Functional Theory

scholarly journals Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree–Fock and density functional theory

2004 ◽  
Vol 121 (7) ◽  
pp. 2866-2876 ◽  
Author(s):  
Takeshi Yanai ◽  
George I. Fann ◽  
Zhengting Gan ◽  
Robert J. Harrison ◽  
Gregory Beylkin
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Functional Theory ◽  
Hartree Fock
Sign in / Sign up

Export Citation Format

Share Document