Quantum Chemistry of Potential Energy Surface (Geometric Parameters, Energy Derivatives, Optimized Geometries, and Transition States)

2019 ◽  
pp. 115-128
Author(s):  
Caio Lima Firme
Keyword(s):  
Potential Energy ◽  
Quantum Chemistry ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Geometric Parameters ◽  
Energy Derivatives ◽  
Optimized Geometries

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

THE H2NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

2007 ◽  
Vol 06 (03) ◽  
pp. 549-562
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Hybrid Methods ◽  
Transition States ◽  
Basis Set ◽  
Functional Theory ◽  
High Level

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

Theoretical Study of the 1CHBr + 3O2 Reaction

2011 ◽  
Vol 396-398 ◽  
pp. 2438-2442
Author(s):  
Cong Yun Shi ◽  
Zhi Gang Zhan ◽  
Xing Zhong Liu ◽  
Chang Mei Ke ◽  
Zao Sheng Lv
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Transition States ◽  
Stationary Points ◽  
Singlet Potential Energy Surface ◽  
Mechanism Of The Reaction

The mechanism of the reaction of the monobromocarbene (1CHBr) with3O2was studied theoretically at the B3LYP/6-311++G(d,p) level on the singlet potential energy surface (PES). All structures of the stationary points (reactants, intermediates, transition states and products) were optimized and their energies were obtained. Three product channels, P1(HCO + BrO), P2(CO2+ HBr) and P3(CO + HOBr), are found. P2(CO2+ HBr) is the most favorable one both kinetically and thermodynamically.

Theoretical Study of the Mechanism of the 1CBr2 + 3O2 Reaction

2011 ◽  
Vol 356-360 ◽  
pp. 31-34
Author(s):  
Cong Yun Shi ◽  
Jiao Zhang ◽  
Xing Zhong Liu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Reaction Mechanisms ◽  
Energy Surface ◽  
Theoretical Study ◽  
Transition States ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Singlet Potential Energy Surface

A detailed theoretical study was done in order to clarify the reaction mechanisms of the singlet dibromocarbene (1CBr2) with3O2on the singlet potential energy surface (PES). All the geometries of reactants, intermediates, transition states and products were obtained at the B3LYP/6-311++G(d,p) level. Intrinsic reaction coordinate (IRC) calculations at the same level were carried out to confirm the connections between transition states and intermediates. It is found that the initial adduct Br2COO (Cs) is formed via a barrierless association in the1CBr2+3O2reaction, and then some isomerizations and breakages of bonds take place, generating P1(BrCO + BrO), P2(CO + Br2O), P3(CO2+ Br2) and P4(CO2+ 2Br). P3(CO2+ Br2) is the most competitive channel kinetically and thermodynamically. P4(CO2+ 2Br) is the least favorable one kinetically.

THEORETICAL STUDY ON THE SELF-REACTION MECHANISM OF CH2ClO2 RADICALS

2009 ◽  
Vol 08 (01) ◽  
pp. 119-142 ◽  
Author(s):  
WEN-MEI WEI ◽  
REN-HUI ZHENG ◽  
YAN TIAN ◽  
ZHI-HONG GU ◽  
YONG-YAN XIE
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Complex Potential ◽  
Energy Surface ◽  
Theoretical Study ◽  
Transition States ◽  
The Self ◽  
Stationary Points ◽  
Energy Barriers

The complex potential energy surface for the self-reaction of CH 2 ClO 2 radicals, including 12 intermediates, 33 interconversion transition states, and 21 major dissociation products, was theoretically probed at the CCSD(T)/cc-pVDZ//B3LYP/6-311G(2d,2p) level of theory. The geometries and relative energies for various stationary points were determined. Based on the calculated CCSD(T)/cc-pVDZ potential energy surface, the possible mechanism for the studied system was proposed. It is shown that the most feasible channels are those leading to 22 CH 2 ClO + 3 O 2, 2 CH 2 ClO + 2 HO 2 + CHClO , 2 CH 2 ClO + HCl + 2 CH(O)O 2, 2 CH 2 ClO + 3 O 2 + 2 Cl + CH 2 O , and p,s,o- CH 2 ClOOOCl + CH 2 O with the energy barriers of 5.6, 11.8, 12.4, 12.4, and 13.5 kcal/mol, respectively. Their mechanisms are that CH 2 ClO 2 and CH 2 ClO 2 form a tetroxide intermediate first, then the intermediate dissociates to yield the productions or through multi-steps reactions to produce the final products.

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