scholarly journals Full vibrational energy spectra and dissociation energies for some electronic states of diatomic alkali-metal molecules

2011 ◽  
Vol 60 (2) ◽  
pp. 023301
Author(s):  
Feng Hao ◽  
Sun Wei-Guo ◽  
Tian Yin
Keyword(s):  
Alkali Metal ◽  
Vibrational Energy ◽  
Electronic States ◽  
Energy Spectra ◽  
Dissociation Energies

Accurate vibrational energy spectra and dissociation energies of some diatomic electronic states

2008 ◽  
Vol 3 (4) ◽  
pp. 382-413 ◽  
Author(s):  
Wei-guo Sun ◽  
Xiu-ying Liu ◽  
Yu-jie Wang ◽  
Yan Zhan ◽  
Qun-chao Fan
Keyword(s):  
Vibrational Energy ◽  
Electronic States ◽  
Energy Spectra ◽  
Dissociation Energies

scholarly journals Full Vibrational Energy Spectra and Dissociation Energies for Some Electronic States of Diatomic Halogen Molecules

2009 ◽  
Vol 25 (01) ◽  
pp. 13-18
Author(s):  
QU Shuang-Shuang ◽  
◽  
SUN Wei-Guo ◽  
WANG Yu-Jie ◽  
FAN Qun-Chao
Keyword(s):  
Vibrational Energy ◽  
Electronic States ◽  
Energy Spectra ◽  
Dissociation Energies

The Energy Band Structure of Polyacene with Soliton Excitation

1997 ◽  
Vol 11 (11) ◽  
pp. 477-483 ◽  
Author(s):  
Z. J. Li ◽  
H. B. Xu ◽  
K. L. Yao
Keyword(s):  
Band Structure ◽  
Charge Density ◽  
Energy Band ◽  
Energy Gap ◽  
Electronic States ◽  
Energy Band Structure ◽  
Energy Spectra ◽  
Energy Band Gap ◽  
The One ◽  
Soliton Excitation

Starting from the extensional Su–Schrieffer–Heeger model taking into account the effects of interchain coupling, we have studied the energy spectra and electronic states of soliton excitation in polyacene. The dimerized displacement u0 is found to be similar to the case of trans-polyacetylene, and equals to 0.04 Å. The energy-band gap is 0.38 eV, in agreement with the results derived by other authors. Two new bound electronic states have been found in the conduction band and in the valence band, which is different from the one of trans-polyacetylene. There exists two degenerate soliton states in the center of energy gap. Furthermore, the distribution of charge density and spin density have been discussed in detail.

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.

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