Molecular Motions in Dense Fluids from Induced Rotational Spectra

1985 ◽  
pp. 193-214 ◽  
Author(s):  
M. Barnabei ◽  
U. Buontempo ◽  
P. Maselli
Keyword(s):  
Molecular Motions ◽  
Dense Fluids ◽  
Rotational Spectra

Study of slow molecular motions by stable-radical EPR

1978 ◽  
Vol 126 (9) ◽  
pp. 67-99 ◽  
Author(s):  
N.N. Korst ◽  
L.I. Antsiferova
Keyword(s):  
Stable Radical ◽  
Molecular Motions

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

Stochastic Particle Dynamics

2018 ◽  
Author(s):  
Sauro Succi
Keyword(s):  
Brownian Motion ◽  
Kinetic Theory ◽  
Stochastic Dynamics ◽  
Kinetic Equations ◽  
Planck Equation ◽  
Central Place ◽  
Conclusive Evidence ◽  
Dense Fluids ◽  
Complementary Role ◽  
Collisional Interactions

Dense fluids and liquids molecules are in constant interaction; hence, they do not fit into the Boltzmann’s picture of a clearcut separation between free-streaming and collisional interactions. Since the interactions are soft and do not involve large scattering angles, an effective way of describing dense fluids is to formulate stochastic models of particle motion, as pioneered by Einstein’s theory of Brownian motion and later extended by Paul Langevin. Besides its practical value for the study of the kinetic theory of dense fluids, Brownian motion bears a central place in the historical development of kinetic theory. Among others, it provided conclusive evidence in favor of the atomistic theory of matter. This chapter introduces the basic notions of stochastic dynamics and its connection with other important kinetic equations, primarily the Fokker–Planck equation, which bear a complementary role to the Boltzmann equation in the kinetic theory of dense fluids.

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
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