THE PARTIAL POTENTIAL ENERGY SURFACE AND SCATTERING RESONANCE STATE OF THE STATE-TO-STATE REACTION Br + HBr(v) → BrH(v′) + Br

2006 ◽  
Vol 05 (spec01) ◽  
pp. 307-316 ◽  
Author(s):  
HUAYANG WANG ◽  
XIAOMIN SUN ◽  
DACHENG FENG ◽  
ZHENGTING CAI
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Minimum Energy ◽  
Resonance State ◽  
Minimum Energy Path ◽  
Resonance States ◽  
One Dimensional ◽  
Well Model ◽  
The One

In this paper, the partial potential energy surface (PPESs) of the Br + HBr and Br - + HBr systems including the minimum energy path and the vibrational potential curves were constructed at MP2/6-311++G** level, based on the conception and constructing approach of the PPESs previously proposed. These results obtained from the PPESs were compared with those from the high resolved threshold photodetachment spectrum of the BrHBr - anion measured by Neumark et al., J Phys Chem94, 1377–1388, 1990. On the basis of the PPESs, the scattering resonance states of the Br + HBr (v) → BrH (v′) + Br state-to-state reaction were studied and the satisfactory results were obtained. Subsequently, we calculated the width and lifetime of the resonance states in this reaction by the one-dimensional square potential well model, and obtained some results consistent to the experiments.

REACTIVE RESONANCE AND FORMATION MECHANISM STUDIES OF THE H + NO → N + OH OR O + NH REACTION

2006 ◽  
Vol 05 (01) ◽  
pp. 43-50
Author(s):  
QIANG WANG ◽  
ZHENGTING CAI ◽  
DACHENG FENG
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Formation Mechanism ◽  
Energy Surface ◽  
Resonance State ◽  
Basis Set ◽  
Resonance States

The partial potential energy surface (PPES) of H + NO → N + OH or O + NH of 3A″ symmetry is first constructed using QCISD (T) method with 6-311++g** basis set, and then we speculate the existence of the scattering resonance states of these reactions. Finally, we estimate that the lifetime of scattering resonance state is about 1.5 ps, which is in agreement with Schatz's conclusion (~1.2 ps ). The scattering resonance states of the two reactions belong to the Feshbach type. The results are consistent with the probabilities calculations reported in the literatures.

Partial Potential Energy Surfaces and Their Application to Reaction Resonances

2017 ◽  
Vol 42 (3) ◽  
pp. 300-305
Author(s):  
Ang-Yang Yu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Minimum Energy ◽  
Reactive Systems ◽  
Resonance State ◽  
Minimum Energy Path ◽  
Feshbach Resonances ◽  
Energy Surfaces ◽  
Elementary Chemical

Feshbach resonances are not restricted to small reactive systems such as F + H2 and I + HI but can be found in many reactive systems. In this paper, the concept of the partial potential energy surface (PPES) is introduced. It is shown that the dynamic “Lake Eyring” explains very well the existence of reactive resonances in elementary chemical reactions. In particular, the PPESs of the Cl + CH3CH2Br and Cl + CH3CH2CH2Br systems, including the minimum energy path and the vibrational potential energy curves, were constructed using quantum chemistry methods. Based on the constructed PPESs, the scattering resonance states of these reactions could be examined and the resonance state lifetimes were estimated.

scholarly journals Density functional theory study of the Jahn-Teller effect in cobaltocene

2009 ◽  
Vol 81 (8) ◽  
pp. 1397-1411 ◽  
Author(s):  
Matija Zlatar ◽  
Carl-Wilhelm Schläpfer ◽  
Emmanuel Penka Fowe ◽  
Claude A. Daul
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Minimum Energy ◽  
Normal Modes ◽  
Coupling Coefficients ◽  
Functional Theory ◽  
Jahn Teller

A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.

scholarly journals The Bifurcations of the Critical Points and the Role of Depth in a Symmetric Caldera Potential Energy Surface

2021 ◽  
Vol 31 (11) ◽  
pp. 2130034
Author(s):  
Y. Geng ◽  
M. Katsanikas ◽  
M. Agaoglou ◽  
S. Wiggins
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Critical Points ◽  
Energy Surface ◽  
The Other ◽  
Different Types ◽  
Before And After ◽  
The One ◽  
The Way

In this work, we continue the study of the bifurcations of the critical points in a symmetric Caldera potential energy surface. In particular, we study the influence of the depth of the potential on the trajectory behavior before and after the bifurcation of the critical points. We observe two different types of trajectory behavior: dynamical matching and the nonexistence of dynamical matching. Dynamical matching is a phenomenon that limits the way in which a trajectory can exit the Caldera based solely on how it enters the Caldera. Furthermore, we discuss two different types of symmetric Caldera potential energy surface and the transition from the one type to the other through the bifurcations of the critical points.

PARTIAL POTENTIAL ENERGY SURFACE AND ITS APPLICATIONS IN REACTIVE RESONANCES

2004 ◽  
Vol 03 (04) ◽  
pp. 543-553 ◽  
Author(s):  
XIAOMIN SUN ◽  
HUAYANG WANG ◽  
ZHENGTING CAI ◽  
DACHENG FENG ◽  
WENSHENG BIAN
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Energy Surface ◽  
Quantum Chemical Method ◽  
Resonance States

The conception of partial potential energy surface (PPES) is presented in this paper. PPES can be abstracted from complete potential energy surface (CPES), therefore, it can be constructed with ab initio quantum chemical method. For the systems of H + H 2→ H 2+ H , I + HI → IH + I and I -+ HI → IH + I -, the construction and applications of PPES are proposed as typical examples. It can be seen that the applications of PPES demonstrate remarkable virtues in the analysis of reaction mechanism and the formation of scattering resonance states.

scholarly journals Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

2012 ◽  
Vol 2012 ◽  
pp. 1-9 ◽  
Author(s):  
Mehdi Ayouz ◽  
Dmitri Babikov
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Polynomial Function ◽  
Minimum Energy ◽  
Basis Set ◽  
Invariant Polynomial ◽  
Complete Basis Set ◽  
Data Points ◽  
Small Set

New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are added to the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.

Ultrafast Potential Energy Surface Softening of One-Dimensional Organic Conductors Revealed by Picosecond Time-Resolved Laue Crystallography

2010 ◽  
Vol 114 (29) ◽  
pp. 7677-7681 ◽  
Author(s):  
Marc Messerschmidt ◽  
Thomas Tschentscher ◽  
Marco Cammarata ◽  
Alke Meents ◽  
Christian Sager ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Organic Conductors ◽  
Time Resolved ◽  
One Dimensional
Sign in / Sign up

Export Citation Format

Share Document