Phenol cation dissociation: theoretical study of the potential surface and RRKM statistical analysis

1985 ◽  
Vol 89 (26) ◽  
pp. 5836-5840 ◽  
Author(s):  
Rosa Caballol ◽  
Josep M. Poblet ◽  
Jose Pedro Sarasa
Keyword(s):  
Statistical Analysis ◽  
Theoretical Study ◽  
Potential Surface ◽  
Cation Dissociation

A Theoretical Study of the OH + HN2 Reaction

2013 ◽  
Vol 321-324 ◽  
pp. 314-317
Author(s):  
Tian Cheng Xiang ◽  
Hong Yan Si
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Potential Surface ◽  
Single Point ◽  
Point Energy ◽  
Energy Calculations ◽  
High Level

The singlet potential surface of the OH + HN2 reaction has been investigated at the B3LYP/6-311++G (3df, 3pd) level. The single-point energy calculations are performed at the high-level CCSD (T) / 6-311++G (3df, 3pd) for more accurate energy values. DFT calculations show that the most favorable association way starts with a barrierless addition of the OH to HN2 leading to HNN-OH (im6). The adduct im6 goes through an H shift from N atom to O atom, forming the product of H2O and N2.

Theoretical study of the unimolecular dissociation HO2→H+O2. I. Calculation of the bound states of HO2up to the dissociation threshold and their statistical analysis

1995 ◽  
Vol 103 (23) ◽  
pp. 9947-9962 ◽  
Author(s):  
Abigail J. Dobbyn ◽  
Michael Stumpf ◽  
Hans‐Martin Keller ◽  
Reinhard Schinke
Keyword(s):  
Statistical Analysis ◽  
Bound States ◽  
Theoretical Study ◽  
Unimolecular Dissociation ◽  
Dissociation Threshold

scholarly journals A Theoretical Study of the Conformational Changes in Hydrazine

1974 ◽  
Vol 52 (15) ◽  
pp. 2785-2791 ◽  
Author(s):  
John O. Jarvie ◽  
Arvi Rauk
Keyword(s):  
Dihedral Angle ◽  
Conformational Changes ◽  
Theoretical Study ◽  
Potential Surface ◽  
Experimental Results ◽  
Hartree Fock ◽  
Pyramidal Inversion ◽  
Bond Functions ◽  
Torsional Component ◽  
Substituted Hydrazines

Abinitio restricted Hartree–Fock–Roothaan l.c.a.o.–m.o.–s.c.f. calculations using a Gaussian lobe basis with bond functions have been performed to determine the characteristics of the potential surface for nuclear motions in hydrazine. It was found that in its equilibrium conformation the molecule has a dihedral angle of 95°. The barrier to pyramidal inversion at one nitrogen is 6.1 kcal/mol and the syn and anti rotational barriers are calculated to be 12.0 and 1.6 kcal/mol, respectively. There is a very slight torsional component in the inversion pathway. During rotation over the anti barrier the bond angles contract from their average equilibrium value of 109.5° to 105.3°. This contraction appears to be an important feature of the rotational potential curve. Features of the surface are used to rationalize experimental results in cyclic and acyclic substituted hydrazines.

Determining the Projection Throw Distance of a Pedestrian upon the Collision with a Vehicle

2016 ◽  
Vol 822 ◽  
pp. 461-471
Author(s):  
Oana Victoria Oţăt ◽  
Victor Oţăt
Keyword(s):  
Statistical Analysis ◽  
Urban Areas ◽  
Traffic Accidents ◽  
Research Study ◽  
Theoretical Study ◽  
Road Traffic ◽  
Road Traffic Accidents ◽  
Throw Distance ◽  
The Mathematical Model ◽  
Road Crossing

Recent statistics on the main causes of road traffic accidents and subsequently the main causes of victims’ injuries which may ultimately lead to fatalities, indicate that within urban areas the first place is occupied by prohibited road-crossing, accounting for over 20% of the causes for road traffic accidents. Hence, one of the major direct consequences arising is the severe injury of the pedestrians-up to their fatalities-due to prohibited road crossing through unauthorized places. Thus, the present paper underpins a research study on the vehicle-pedestrian collision, based on a statistical analysis of the pedestrian model, most frequently involved in road traffic accidents. The statistical analysis will be then reinforced by a theoretical study regarding this type of collision. In order to validate the mathematical model, applied to determine the projection throw distance of a pedestrian, we have also proposed a virtual simulation of the vehicle - pedestrian collision, described within the last section of the present research paper.

Theoretical Study of the 1CF2 + 3O2 Reaction on the Singlet Potential Surface

2013 ◽  
Vol 641-642 ◽  
pp. 140-143
Author(s):  
Cong Yun Shi ◽  
Jia Dong Yu ◽  
Xing Zhong Liu ◽  
Yan Yang ◽  
Lin Wu ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Energy Surface ◽  
Theoretical Study ◽  
Potential Surface ◽  
Single Point ◽  
Stationary Points ◽  
Title Reaction ◽  
Surface Survey ◽  
High Temperature Processes ◽  
Singlet Potential Energy Surface

A detailed singlet potential energy surface survey on the 1CF2 + 3O2 reaction is carried out in order to clarify the reaction mechanisms of the singlet difluorocarbene (1CF2) with oxygen (3O2) at the B3LYP/6-311++G(d,p) level. To determine the accurate energies of all stationary points, the QCISD/6-311++G(d,p) single-point calculations are done by using the B3LYP/6-311++G(d,p) optimized geometric structures. The title reaction is important in high temperature processes. Four product channels, P1(F2 + CO2), P2(F2O + CO), P3(2F + CO2) and P4(FCO + FO), have been found in the 1CF2 + 3O2 reaction. P1(F2 + CO2) and P3(2F + CO2) have comparable contributions to the title reaction and they are more favorable than the other two thermodynamically and kinetically.

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