scholarly journals Reaching the Maximum Multiplicity of the Covalent Chemical Bond

2007 ◽  
Vol 46 (9) ◽  
pp. 1469-1472 ◽  
Author(s):  
Björn O. Roos ◽  
Antonio C. Borin ◽  
Laura Gagliardi
Keyword(s):  
Chemical Bond ◽  
Covalent Chemical Bond ◽  
Maximum Multiplicity

scholarly journals Reaching the Maximum Multiplicity of the Covalent Chemical Bond

2007 ◽  
Vol 119 (9) ◽  
pp. 1491-1494 ◽  
Author(s):  
Björn O. Roos ◽  
Antonio C. Borin ◽  
Laura Gagliardi
Keyword(s):  
Chemical Bond ◽  
Covalent Chemical Bond ◽  
Maximum Multiplicity

scholarly journals Clarifying the quantum mechanical origin of the covalent chemical bond

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Daniel S. Levine ◽  
Martin Head-Gordon
Keyword(s):  
Kinetic Energy ◽  
Chemical Bond ◽  
Quantum Interference ◽  
Bond Formation ◽  
Quantum Mechanical ◽  
Core Electrons ◽  
Pauli Repulsion ◽  
Primary Origin ◽  
Covalent Chemical Bond

Abstract Lowering of the electron kinetic energy (KE) upon initial encounter of radical fragments has long been cited as the primary origin of the covalent chemical bond based on Ruedenberg’s pioneering analysis of H$${}_{2}^{+}$$ 2 + and H2 and presumed generalization to other bonds. This work reports KE changes during the initial encounter corresponding to bond formation for a range of different bonds; the results demand a re-evaluation of the role of the KE. Bonds between heavier elements, such as H3C–CH3, F–F, H3C–OH, H3C–SiH3, and F–SiF3 behave in the opposite way to H$${}_{2}^{+}$$ 2 + and H2, with KE often increasing on bringing radical fragments together (though the total energy change is substantially stabilizing). The origin of this difference is Pauli repulsion between the electrons forming the bond and core electrons. These results highlight the fundamental role of constructive quantum interference (or resonance) as the origin of chemical bonding. Differences between the interfering states distinguish one type of bond from another.

Density functionals and chemical bond, diatomic molecules

1989 ◽  
Vol 86 ◽  
pp. 853-859 ◽  
Author(s):  
Federico Moscardó ◽  
José Pérez-Jordá ◽  
Emilio San-Fabián
Keyword(s):  
Chemical Bond ◽  
Diatomic Molecules ◽  
Density Functionals

The Chemical Bond Across the Periodic Table: Part 1 – First Row and Simple Metals

2020 ◽  
Author(s):  
Gabriel Freire Sanzovo Fernandes ◽  
Leonardo dos Anjos Cunha ◽  
Francisco Bolivar Correto Machado ◽  
Luiz Ferrão
Keyword(s):  
Physical Chemistry ◽  
Chemical Bond ◽  
Materials Science ◽  
Chemical Elements ◽  
Orbital Theory ◽  
Solid State Physics ◽  
Band Theory ◽  
Van Der Waals Clusters ◽  
Earth Systems ◽  
Chemical Content

<p>Chemical bond plays a central role in the description of the physicochemical properties of molecules and solids and it is essential to several fields in science and engineering, governing the material’s mechanical, electrical, catalytic and optoelectronic properties, among others. Due to this indisputable importance, a proper description of chemical bond is needed, commonly obtained through solving the Schrödinger equation of the system with either molecular orbital theory (molecules) or band theory (solids). However, connecting these seemingly different concepts is not a straightforward task for students and there is a gap in the available textbooks concerning this subject. This work presents a chemical content to be added in the physical chemistry undergraduate courses, in which the framework of molecular orbitals was used to qualitatively explain the standard state of the chemical elements and some properties of the resulting material, such as gas or crystalline solids. Here in Part 1, we were able to show the transition from Van der Waals clusters to metal in alkali and alkaline earth systems. In Part 2 and 3 of this three-part work, the present framework is applied to main group elements and transition metals. The original content discussed here can be adapted and incorporated in undergraduate and graduate physical chemistry and/or materials science textbooks and also serves as a conceptual guide to subsequent disciplines such as quantum chemistry, quantum mechanics and solid-state physics.</p>

Symmetry decomposition of quantum chemical bond orders

2008 ◽  
Vol 870 (1-3) ◽  
pp. 1-9 ◽  
Author(s):  
Olga V. Sizova ◽  
Leonid V. Skripnikov ◽  
Alexander Yu. Sokolov
Keyword(s):  
Chemical Bond ◽  
Quantum Chemical ◽  
Bond Orders

scholarly journals Fabrication of multiperiod Si/SiO2/Ge layered structure through chemical bond manipulation

1998 ◽  
Vol 72 (24) ◽  
pp. 3169-3171 ◽  
Author(s):  
K. Prabhakaran ◽  
T. Matsumoto ◽  
T. Ogino ◽  
Y. Masumoto
Keyword(s):  
Chemical Bond ◽  
Layered Structure
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