A simple curvilinear internal coordinate model for vibrational energy levels

1992 ◽  
Vol 96 (4) ◽  
pp. 2933-2941 ◽  
Author(s):  
Esa Kauppi ◽  
Lauri Halonen
Keyword(s):  
Vibrational Energy ◽  
Energy Levels ◽  
Coordinate Model ◽  
Vibrational Energy Levels

scholarly journals Research progress in the effects of terahertz waves on biomacromolecules

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Liu Sun ◽  
Li Zhao ◽  
Rui-Yun Peng
Keyword(s):  
Vibrational Energy ◽  
Rapid Development ◽  
Energy Levels ◽  
Basic Research ◽  
Research Progress ◽  
Biological Macromolecules ◽  
Terahertz Waves ◽  
Terahertz Spectrum ◽  
Biomedical Field ◽  
Vibrational Energy Levels

AbstractWith the rapid development of terahertz technologies, basic research and applications of terahertz waves in biomedicine have attracted increasing attention. The rotation and vibrational energy levels of biomacromolecules fall in the energy range of terahertz waves; thus, terahertz waves might interact with biomacromolecules. Therefore, terahertz waves have been widely applied to explore features of the terahertz spectrum of biomacromolecules. However, the effects of terahertz waves on biomacromolecules are largely unexplored. Although some progress has been reported, there are still numerous technical barriers to clarifying the relation between terahertz waves and biomacromolecules and to realizing the accurate regulation of biological macromolecules by terahertz waves. Therefore, further investigations should be conducted in the future. In this paper, we reviewed terahertz waves and their biomedical research advantages, applications of terahertz waves on biomacromolecules and the effects of terahertz waves on biomacromolecules. These findings will provide novel ideas and methods for the research and application of terahertz waves in the biomedical field.

scholarly journals MARVEL: measured active rotational–vibrational energy levels

2007 ◽  
Vol 245 (2) ◽  
pp. 115-125 ◽  
Author(s):  
Tibor Furtenbacher ◽  
Attila G. Császár ◽  
Jonathan Tennyson
Keyword(s):  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Energy Levels

scholarly journals Vibrational band-structures caused by internal rotations of the boron Wankel rotor B11−

RSC Advances ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 3613-3621
Author(s):  
Yonghong Xu ◽  
Huihui Wang ◽  
Yonggang Yang ◽  
Changyong Li ◽  
Liantuan Xiao ◽  
...  
Keyword(s):  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Band ◽  
Spectral Broadening ◽  
Band Structures ◽  
Internal Rotations ◽  
Vibrational Energy Levels

The band structures of the vibrational energy levels of B11− lead to corresponding spectral broadening. The vibrational band-structures of planar boron rotors are caused by internal rotations.

Potential energy curves, spectroscopic constants, and vibrational energy levels of CS+(X2Σ+/A2Π)

2019 ◽  
Vol 118 (2) ◽  
pp. e1597199
Author(s):  
Lulu Zhang ◽  
Daguang Yue ◽  
Juan Zhao ◽  
Yuzhi Song ◽  
Qingtian Meng
Keyword(s):  
Potential Energy ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Potential Energy Curves ◽  
Spectroscopic Constants ◽  
Vibrational Energy Levels

scholarly journals Physics-Guided Curve Fitting for Potential-Energy Functions of Diatomic Molecules

2021 ◽  
Author(s):  
Karl Irikura
Keyword(s):  
Potential Energy ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Spectroscopic Constants ◽  
Energy Curve ◽  
Simple Strategy ◽  
Level Data ◽  
Vibrational Energy Levels ◽  
High Level ◽  
Fitted Function

When computing the potential-energy curve of a diatomic molecule for predictive spectroscopy, high-level calculations are usually desired. The best calculations are expensive, so few points are usually available. The points are fitted to a continuous function, such as a polynomial. Ro-vibrational energy levels are then computed using the fitted function, and spectroscopic constants extracted. However, there may be problems with overfitting, with inadequate flexibility of the fitting function, or with dependence of results upon the choice of fitting function. More fundamentally, the fitting function is selected using aesthetics or convenience, instead of physics. Here we suggest using a lower-level, high-resolution ab initio potential as a guide. Instead of fitting the sparse, high-level data directly, the energy differences between the high-level points and the guiding potential are fitted. The results are improved even with an inexpensive guiding potential. This simple strategy involves little additional effort and can be recommended for routine use. It is similar to some interpolation strategies in the literature of polyatomic molecules. When the guiding potential extends beyond the high-level data, extrapolations are also improved.

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