The Change in the Nature of the Chemical Bond through Hydrogen Tunneling Process in BN‐Ethylamine

2019 ◽  
Vol 4 (47) ◽  
pp. 13867-13875 ◽  
Author(s):  
Alejandro Lopez‐Castillo ◽  
Nelson H. Morgon
Keyword(s):  
Chemical Bond ◽  
Hydrogen Tunneling ◽  
Tunneling Process

scholarly journals Intramolecular hydrogen tunneling in 2-chloromalonaldehyde trapped in solid para-hydrogen

2020 ◽  
Vol 22 (11) ◽  
pp. 6115-6121
Author(s):  
Alejandro Gutiérrez-Quintanilla ◽  
Michèle Chevalier ◽  
Rasa Platakyte ◽  
Justinas Ceponkus ◽  
Claudine Crépin
Keyword(s):  
Para Hydrogen ◽  
Hydrogen Tunneling ◽  
Tunneling Process ◽  
Vibrational Levels ◽  
Intramolecular Hydrogen ◽  
Insight Into

Trapping 2-chloromalonaldehyde in solid para-hydrogen is used for a powerful insight into the H-tunneling process at various vibrational levels.

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
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