Evidence for heavy atom large amplitude motions in RG-cyclopropane van der Waals complexes (RG=Ne, Ar, Kr) from rotation-tunneling spectroscopy

1997 ◽  
Vol 106 (19) ◽  
pp. 7968-7980 ◽  
Author(s):  
Yunjie Xu ◽  
Wolfgang Jäger
Keyword(s):  
Large Amplitude ◽  
Van Der Waals ◽  
Heavy Atom ◽  
Tunneling Spectroscopy ◽  
Van Der Waals Complexes ◽  
Large Amplitude Motions

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 How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example

2021 ◽  
Vol 154 (19) ◽  
pp. 194302
Author(s):  
Jean Demaison ◽  
Natalja Vogt ◽  
Yan Jin ◽  
Rizalina Tama Saragi ◽  
Marcos Juanes ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Equilibrium Structures

scholarly journals Consecutive Vibrational Redistribution and Predissociation Processes in s-Tetrazine–Argon Van Der Waals Complexes

1983 ◽  
Vol 2 (3-4) ◽  
pp. 125-135 ◽  
Author(s):  
J. J. F. Ramaekers ◽  
L. B. Krijnen ◽  
H. J. Lips ◽  
J. Langelaar ◽  
R. P. H. Rettschnick
Keyword(s):  
Decay Time ◽  
Van Der Waals ◽  
Stagnation Pressure ◽  
Van Der Waals Complexes ◽  
Supersonic Expansion ◽  
Vibrational Predissociation ◽  
Out Of Plane ◽  
Spectrally Resolved ◽  
Plane Mode

s-Tetrazine argon complexes T−Arn (n = 1, 2) are formed in a supersonic expansion of argon seeded with s-tetrazine. The expansion was conducted through a nozzle of 50 or 100 μm with an argon stagnation pressure between 1 and 1.5 bar. From spectrally resolved measurements it is clear that vibrational redistribution processes as well as vibrational predissociation processes take place after SVL excitation within the complex.From rise and decay time experiments it can be concluded, that after excitation of the 6a1 complex level, the above mentioned processes are consecutive and not parallel. It appears that the out of plane mode 16a couples with the Van der Waals stretching mode. The predissociation rate of the 16a2 complex is observed to be 2.3 × 109 s−1.

Van der Waals Complexes of Cu, Ag, and Au with Hydrogen Sulfide. The Bonding Character

2007 ◽  
Vol 111 (50) ◽  
pp. 13238-13244 ◽  
Author(s):  
Jaroslav Granatier ◽  
Miroslav Urban ◽  
Andrzej J. Sadlej
Keyword(s):  
Hydrogen Sulfide ◽  
Van Der Waals ◽  
Van Der Waals Complexes
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