Accurate global adiabatic potential energy surfaces for three low-lying electronic states of AlH2 free radicals

2020 ◽  
Vol 22 (45) ◽  
pp. 26544-26551
Author(s):  
Shijie Chai ◽  
Hainan Wang ◽  
Yanling Lü ◽  
Qiang Guo ◽  
Yongqing Li
Keyword(s):  
Free Radicals ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Molecular Properties ◽  
Adiabatic Potential ◽  
Dynamical Characteristics ◽  
Significant Potential ◽  
Energy Surfaces ◽  
First Time

In order to obtain the all-round molecular properties of AlH2 system and the dynamical characteristics of Al + H2 (v = 0, j = 0) → H + AlH reaction, three significant potential energy surfaces of AlH2 (X2A1, 2B1 and 2B2) are constructed for the first time.

scholarly journals Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

2019 ◽  
Vol 21 (26) ◽  
pp. 14205-14213 ◽  
Author(s):  
Yafu Guan ◽  
Dong H. Zhang ◽  
Hua Guo ◽  
David R. Yarkony
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
General Algorithm ◽  
Energy Surfaces

A general algorithm for determining diabatic representations from adiabatic energies, energy gradients and derivative couplings using neural networks is introduced.

Potential Energy Surfaces

1996 ◽  
Author(s):  
Tomas Baer ◽  
William L. Hase
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Electronic State ◽  
Diatomic Molecule ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Electronic States ◽  
Dissociation Energies ◽  
State Potential ◽  
Energy Surfaces

Properties of potential energy surfaces are integral to understanding the dynamics of unimolecular reactions. As discussed in chapter 2, the concept of a potential energy surface arises from the Born-Oppenheimer approximation, which separates electronic motion from vibrational/rotational motion. Potential energy surfaces are calculated by solving Eq. (2.3) in chapter 2 at fixed values for the nuclear coordinates R. Solving this equation gives electronic energies Eie(R) at the configuration R for the different electronic states of the molecule. Combining Eie(R) with the nuclear repulsive potential energy VNN(R) gives the potential energy surface Vi(R) for electronic state i (Hirst, 1985). Each state is identified by its spin angular momentum and orbital symmetry. Since the electronic density between nuclei is different for each electronic state, each state has its own equilibrium geometry, sets of vibrational frequencies, and bond dissociation energies. To illustrate this effect, vibrational frequencies for the ground singlet state (S0) and first excited singlet state (S1) of H2CO are compared in table 3.1. For a diatomic molecule, potential energy surfaces only depend on the internuclear separation, so that a potential energy curve results instead of a surface. Possible potential energy curves for a diatomic molecule are depicted in figure 3.1. Of particular interest in this figure are the different equilibrium bond lengths and dissociation energies for the different electronic states. The lowest potential curve is referred to as the ground electronic state potential. The primary focus of this chapter is the ground electronic state potential energy surface. In the last section potential energy surfaces are considered for excited electronic states. A unimolecular reactant molecule consisting of N atoms has a multidimensional potential energy surface which depends on 3N-6 independent coordinates. For the smallest nondiatomic reactant, a triatomic molecule, the potential energy surface is four-dimensional (three independent coordinates plus the energy). Since it is difficult, if not impossible, to visualize surfaces with more than three dimensions, methods are used to reduce the dimensionality of the problem in portraying surfaces. In a graphical representation of a surface the potential energy is depicted as a function of two coordinates with constraints placed on the remaining 3N-8 coordinates.

Spectroscopic investigations and potential energy surfaces of the ground and excited electronic states of 1,3-benzodioxan

2009 ◽  
Vol 131 (4) ◽  
pp. 044302 ◽  
Author(s):  
Kathleen McCann ◽  
Martin Wagner ◽  
Aaron Guerra ◽  
Paul Coronado ◽  
J. R. Villarreal ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Excited Electronic States ◽  
Spectroscopic Investigations ◽  
Energy Surfaces

Adiabatic potential energy surfaces of the vinoxy radical

2005 ◽  
Author(s):  
K. Piechowska ◽  
M.-C. Bacchus-Montabonel ◽  
Y. S. Tergiman ◽  
J. E. Sienkiewicz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Energy Surfaces

scholarly journals Molecular properties and potential energy surfaces of the cyanides of the groups 1 and 11 metal atoms

2007 ◽  
Vol 126 (24) ◽  
pp. 244313 ◽  
Author(s):  
Dong-ki Lee ◽  
Ivan S. Lim ◽  
Yoon Sup Lee ◽  
Denis Hagebaum-Reignier ◽  
Gwang-Hi Jeung
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Molecular Properties ◽  
Metal Atoms ◽  
Energy Surfaces
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