Dissociation of nitric acid at an aqueous surface: Large amplitude motions in the contact ion pair to solvent-separated ion pair conversion

2010 ◽  
Vol 12 (29) ◽  
pp. 8241 ◽  
Author(s):  
Shuzhi Wang ◽  
Roberto Bianco ◽  
James T. Hynes
Keyword(s):  
Nitric Acid ◽  
Large Amplitude ◽  
Ion Pair ◽  
Contact Ion Pair ◽  
Large Amplitude Motions ◽  
Aqueous Surface

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.

Steady-State Spectroscopy to Single Out the Contact Ion Pair in Excited-State Proton Transfer

2021 ◽  
Vol 12 (6) ◽  
pp. 1683-1689
Author(s):  
Alexander Grandjean ◽  
J. Luis Pérez Lustres ◽  
Stephan Muth ◽  
Daniel Maus ◽  
Gregor Jung
Keyword(s):  
Excited State ◽  
Steady State ◽  
Proton Transfer ◽  
Ion Pair ◽  
Contact Ion Pair ◽  
Excited State Proton Transfer

Generalized Modes in Time-Domain Seakeeping Calculations

2012 ◽  
Vol 56 (04) ◽  
pp. 215-233
Author(s):  
Johan T. Tuitman ◽  
Šime Malenica ◽  
Riaan van't Veer
Keyword(s):  
Rigid Body ◽  
Transient Response ◽  
Time Domain ◽  
Large Amplitude ◽  
Degrees Of Freedom ◽  
Mode Shapes ◽  
Nonlinear Load ◽  
Large Amplitude Motions ◽  
Rigid Body Modes ◽  
The Time Domain

The concept of "generalized modes" is to describe all degrees of freedom by mode shapes and not using any predefined shape, like rigid body modes. Generalized modes in seakeeping computations allow one to calculate the response of a single ship, springing, whipping, multibody interaction, etc., using a uniform approach. The generalized modes have already been used for frequency-domain seakeeping calculations by various authors. This article extents the generalized modes methodology to be used for time-domain seakeeping computations, which accounts for large-amplitude motions of the rigid-body modes. The time domain can be desirable for seakeeping computations because it is easy to include nonlinear load components and to compute transient response, like slamming and whipping. Results of multibody interaction, two barges connected by a hinge, whipping response of a ferry resulting from slamming loads, and the response of a flexible barge are presented to illustrate the theory.

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