Abinitiodescription of large amplitude motions in solid N2. II. Librons in the β‐phase and the α–β phase transition

1984 ◽  
Vol 81 (8) ◽  
pp. 3658-3665 ◽  
Author(s):  
Ad van der Avoird ◽  
W. J. Briels ◽  
A. P. J. Jansen
Keyword(s):  
Phase Transition ◽  
Large Amplitude ◽  
Β Phase ◽  
Large Amplitude Motions ◽  
Solid N2

scholarly journals Ab initio description of large amplitude motions in solid N2. III. Libron–phonon coupling

1984 ◽  
Vol 81 (9) ◽  
pp. 4118-4126 ◽  
Author(s):  
W. J. Briels ◽  
A. P. J. Jansen ◽  
Ad van der Avoird
Keyword(s):  
Ab Initio ◽  
Large Amplitude ◽  
Phonon Coupling ◽  
Large Amplitude Motions ◽  
Solid N2

Ab initio description of large amplitude motions in solid N2. I. Librons in the ordered α and γ phases

1984 ◽  
Vol 81 (8) ◽  
pp. 3648-3657 ◽  
Author(s):  
A. P. J. Jansen ◽  
W. J. Briels ◽  
Ad van der Avoird
Keyword(s):  
Ab Initio ◽  
Large Amplitude ◽  
Large Amplitude Motions ◽  
Solid N2

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.

Heat Capacity in α-β Phase Transition of Quartz

1985 ◽  
Vol 54 (2) ◽  
pp. 625-629 ◽  
Author(s):  
Masahide Matsuura ◽  
Haruhiko Yao ◽  
Kazutoshi Gouhara ◽  
Ichiro Hatta ◽  
Norio Kato
Keyword(s):  
Phase Transition ◽  
Heat Capacity ◽  
Β Phase

Site-occupation tendencies for ternary additions (Fe, Co, Ni) in β-phase transition-metal aluminides

1995 ◽  
Vol 51 (13) ◽  
pp. 8102-8106 ◽  
Author(s):  
Mahalingam Balasubramanian ◽  
Douglas M. Pease ◽  
Joseph I. Budnick ◽  
Tariq Manzur ◽  
Dale L. Brewe
Keyword(s):  
Phase Transition ◽  
Transition Metal ◽  
Site Occupation ◽  
Β Phase ◽  
Ternary Additions ◽  
Metal Aluminides
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