Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane

2006 ◽  
Vol 124 (18) ◽  
pp. 184310 ◽  
Author(s):  
Arindam Chakraborty ◽  
Donald G. Truhlar
Keyword(s):  
Partition Function ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Quantum Mechanical ◽  
Vibrational Energy Levels ◽  
Vibrational Partition Function

scholarly journals Experimental energy levels of 12C14N through marvel analysis

2020 ◽  
Vol 499 (1) ◽  
pp. 25-39
Author(s):  
Anna-Maree Syme ◽  
Laura K McKemmish
Keyword(s):  
Experimental Data ◽  
Partition Function ◽  
Energy Level ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Line List ◽  
Level Data ◽  
Vibrational Energy Levels ◽  
Cyano Radical ◽  
Current Energy

ABSTRACT The cyano radical (CN) is a key molecule across many different factions of astronomy and chemistry. Accurate, empirical rovibronic energy levels with uncertainties are determined for eight doublet states of CN using the marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. 40 333 transitions were validated from 22 different published sources to generate 8083 spin-rovibronic energy levels. The empirical energy levels obtained from the marvel analysis are compared to current energy levels from the mollist line list. The mollist transition frequencies are updated with marvel energy level data which brings the frequencies obtained through experimental data up to 77.3 per cent from the original 11.3 per cent, with 92.6 per cent of the transitions with intensities over 10−23 cm molecule−1 at 1000 K now known from experimental data. At 2000 K, 100.0 per cent of the partition function is recovered using only marvel energy levels, while 98.2 per cent is still recovered at 5000 K.

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
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