Visualization of reaction route map and dynamical trajectory in reduced dimension

2021 ◽  
Author(s):  
Takuro Tsutsumi ◽  
Yuriko Ono ◽  
Tetsuya Taketsugu
Keyword(s):  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Reaction Path ◽  
Reaction Route ◽  
Path Search ◽  
Reduced Dimension ◽  
Quantum Chemical Approach ◽  
Chemical Reaction Mechanisms ◽  
Global Reaction

In the quantum chemical approach, chemical reaction mechanisms are investigated based on a potential energy surface (PES). Automated reaction path search methods enable us to construct a global reaction route...

scholarly journals Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

2012 ◽  
Vol 2012 ◽  
pp. 1-13 ◽  
Author(s):  
Satoshi Maeda ◽  
Koichi Ohno ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
Carbonyl Compounds ◽  
Potential Energy Surfaces ◽  
Reaction Path ◽  
Photochemical Reactions ◽  
Reaction Route ◽  
Path Search ◽  
Global Reaction ◽  
Energy Surfaces ◽  
Critical Regions

In theoretical studies of chemical reactions involving multiple potential energy surfaces (PESs) such as photochemical reactions, seams of intersection among the PESs often complicate the analysis. In this paper, we review our recipe for exploring multiple PESs by using an automated reaction path search method which has previously been applied to single PESs. Although any such methods for single PESs can be employed in the recipe, the global reaction route mapping (GRRM) method was employed in this study. By combining GRRM with the proposed recipe, all critical regions, that is, transition states, conical intersections, intersection seams, and local minima, associated with multiple PESs, can be explored automatically. As illustrative examples, applications to photochemistry of formaldehyde and acetone are described. In these examples as well as in recent applications to other systems, the present approach led to discovery of many unexpected nonadiabatic pathways, by which some complicated experimental data have been explained very clearly.

Quantum-chemical study of energy surface and the minimum-energy reaction path of the proton transfer along O-H...N hydrogen bond in acetic acid-imidazole x 2 H2O system

1982 ◽  
Vol 47 (7) ◽  
pp. 1893-1896 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Acetic Acid ◽  
Proton Transfer ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Reaction Path ◽  
Minimum Energy ◽  
Quantum Chemical Study ◽  
Energy Minimum ◽  
Energy Reaction

The semi-empirical quantum-chemical PCILO method has been used for calculation of the energy surface of the proton transfer along the O-H...N hydrogen bond in acetic acid-imidazole . 2 H2O system. The PCILO calculations gave the energy surface with two minima. The most stable minimum corresponds to the O-H...N hydrogen bond and has been found at the distances RH...N = 0.149 nm and RO...N = 0.107 nm. According to the PCILO calculations the proton transfer is accompanied by significant changes in the O...N distance. The second energy minimum corresponding to the proton transfer O-...NH+ complex has been found at RH...N = 0.10 nm and RO...N = 0.30 nm. The approximative minimum energy reaction path for the proton transfer has been calculated by the procedure developed by Muller and Brown. The calculated energy barrier represents a value 376.15 kJ/mol. The second energy minimum lies higher by 246 kJ/mol.

scholarly journals Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

2016 ◽  
Vol 52 (53) ◽  
pp. 8183-8195 ◽  
Author(s):  
Juan Andrés ◽  
Sławomir Berski ◽  
Bernard Silvi
Keyword(s):  
Electron Density ◽  
Chemical Reactions ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Electron Pair ◽  
Reaction Path ◽  
Electron Localization ◽  
Valence Shell ◽  
Localization Function ◽  
Chemical Reaction Mechanisms

The displacement of the nuclei along the reaction path provides an explanatory interpretation of the electron density transfers making possible to understand chemical reactions.

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