The rotational spectra of oxirane⋯xenon (129Xe, 131Xe, 132Xe, 134Xe, 136Xe isotopomers): Bond energy and dynamics of Xe

2002 ◽  
Vol 117 (12) ◽  
pp. 5688-5691 ◽  
Author(s):  
Biagio Velino ◽  
Paolo G. Favero ◽  
Walther Caminati
Keyword(s):  
Bond Energy ◽  
Rotational Spectra

THE ROTATIONAL SPECTRA OF CYANOACETYLENE DIMER, H-C-C-C-N ••• H-C-C-C-N

2016 ◽  
Author(s):  
Philip Davis ◽  
Stewart Novick ◽  
Stephen Kukolich ◽  
Adam Daly ◽  
Kexin Li ◽  
...  
Keyword(s):  
Rotational Spectra

Room-temperature NaI/H2O compression icing: solute–solute interactions

2017 ◽  
Vol 19 (39) ◽  
pp. 26645-26650 ◽  
Author(s):  
Qingxin Zeng ◽  
Chuang Yao ◽  
Kai Wang ◽  
Chang Q. Sun ◽  
Bo Zou
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Bond Energy ◽  
Room Temperature ◽  
Solute Concentration ◽  
Solute Interaction ◽  
Solute Interactions

H–O bond energy governs the PCx for Na/H2O liquid–VI–VII phase transition. Solute concentration affects the path of phase transitions differently with the solute type. Solute–solute interaction lessens the PC2 sensitivity to compression. The PC1 goes along the liquid–VI boundary till the triple phase joint.

scholarly journals Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Ha Vinh Lam Nguyen ◽  
Isabelle Kleiner
Keyword(s):  
Fourier Transform ◽  
Quantum Chemistry ◽  
Large Amplitude ◽  
Environmental Chemistry ◽  
Broad Band ◽  
Microwave Spectroscopy ◽  
Rotational Spectrum ◽  
Spectral Modeling ◽  
Rotational Spectra ◽  
Large Amplitude Motions

AbstractA large variety of molecules contain large amplitude motions (LAMs), inter alia internal rotation and inversion tunneling, resulting in tunneling splittings in their rotational spectrum. We will present the modern strategy to study LAMs using a combination of molecular jet Fourier transform microwave spectroscopy, spectral modeling, and quantum chemical calculations to characterize such systems by the analysis of their rotational spectra. This interplay is particularly successful in decoding complex spectra revealing LAMs and providing reference data for fundamental physics, astrochemistry, atmospheric/environmental chemistry and analytics, or fundamental researches in physical chemistry. Addressing experimental key aspects, a brief presentation on the two most popular types of state-of-the-art Fourier transform microwave spectrometer technology, i.e., pulsed supersonic jet expansion–based spectrometers employing narrow-band pulse or broad-band chirp excitation, will be given first. Secondly, the use of quantum chemistry as a supporting tool for rotational spectroscopy will be discussed with emphasis on conformational analysis. Several computer codes for fitting rotational spectra exhibiting fine structure arising from LAMs are discussed with their advantages and drawbacks. Furthermore, a number of examples will provide an overview on the wealth of information that can be drawn from the rotational spectra, leading to new insights into the molecular structure and dynamics. The focus will be on the interpretation of potential barriers and how LAMs can act as sensors within molecules to help us understand the molecular behavior in the laboratory and nature.

scholarly journals Variational analysis of HF dimer tunneling rotational spectra using an ab initio potential energy surface

2021 ◽  
pp. 111481
Author(s):  
Oleg L. Polyansky ◽  
Roman I. Ovsyannikov ◽  
Jonathan Tennyson ◽  
Sergei P. Belov ◽  
Mikhail Yu. Tretyakov ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Variational Analysis ◽  
Energy Surface ◽  
Rotational Spectra

Rotational Spectra of Bicyclic Decanes: The Trans Conformation of (−)-Lupinine

2013 ◽  
Vol 117 (50) ◽  
pp. 13673-13679 ◽  
Author(s):  
Michaela K. Jahn ◽  
David Dewald ◽  
Montserrat Vallejo-López ◽  
Emilio J. Cocinero ◽  
Alberto Lesarri ◽  
...  
Keyword(s):  
Trans Conformation ◽  
Rotational Spectra

A combined study of thermodynamic and first-principle calculation for single bond energy of Cu clusters

2019 ◽  
Vol 125 (9) ◽  
pp. 094302
Author(s):  
H. Li ◽  
H. N. Du ◽  
X. W. He ◽  
Y. Y. Shen ◽  
H. X. Zhang ◽  
...  
Keyword(s):  
Bond Energy ◽  
First Principle ◽  
Single Bond ◽  
Principle Calculation ◽  
First Principle Calculation
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