scholarly journals INTERMOLECULAR DYNAMICS OF BINARY NH3-RARE GAS COMPLEXES IN THE ν2 UMBRELLA MODE REGION OF NH3 : ROVIBRATIONAL JET-COOLED LASER SPECTROSCOPY AND AB INITIO CALCULATIONS

2020 ◽  
Author(s):  
Pierre Asselin ◽  
Ad van der Avoird ◽  
Jerome Loreau ◽  
Yann Berger ◽  
Yacine Belkhodja
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Spectroscopy ◽  
Rare Gas

A comprehensive study of cold protonated tyramine: UV photodissociation experiments and ab initio calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25854-25862 ◽  
Author(s):  
Michel Broquier ◽  
Satchin Soorkia ◽  
Gilles Grégoire
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Spectroscopy ◽  
Comprehensive Study

Excited state properties of cold protonated ions are revealed by a combination of laser spectroscopy and ab initio calculations.

scholarly journals Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4206
Author(s):  
Debasish Koner ◽  
Lizandra Barrios ◽  
Tomás González-Lezana ◽  
Aditya N. Panda
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Rare Gas ◽  
Reactive Scattering ◽  
Crucial Importance ◽  
Energy Surfaces ◽  
State Of Art ◽  
Numerical Approaches

The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg(1)+ Rg(2)H+→ Rg(2)+ Rg(1)H+ reactions by means of different numerical approaches. These investigations comprised the construction of accurate potential energy surfaces by means of ab initio calculations. In this work, we review the state-of-art of the study of these protonated Rg systems making special emphasis on the most relevant features regarding the dynamical mechanisms which govern these reactive collisions. The aim of this work therefore is to provide an as complete as possible description of the existing information regarding these processes.

Millimetre wave and diode laser spectroscopy of IC15N: anharmonic force field of cyanogen iodide from spectroscopic data and ab initio calculations

1998 ◽  
Vol 93 (1) ◽  
pp. 95-106 ◽  
Author(s):  
CLAUDIO ESPOSTI ◽  
LUCA BIZZOCCHI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Diode Laser ◽  
Laser Spectroscopy ◽  
Spectroscopic Data ◽  
Millimetre Wave ◽  
Diode Laser Spectroscopy ◽  
Cyanogen Iodide ◽  
Anharmonic Force

Conformational Studies of Cyclopropylmethyl Isothiocyanate from Temperature-Dependent FT-IR Spectra of Rare Gas Solutions and Ab Initio Calculations

2006 ◽  
Vol 110 (29) ◽  
pp. 9057-9070 ◽  
Author(s):  
Chao Zheng ◽  
Gamil A. Guirgis ◽  
Wouter A. Herrebout ◽  
Benjamin J. van der Veken ◽  
Charles J. Wurrey ◽  
...  
Keyword(s):  
Ir Spectra ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rare Gas ◽  
Temperature Dependent ◽  
Conformational Studies ◽  
Ft Ir ◽  
Rare Gas Solutions

Hydrogen-bonded phenol–acid clusters studied by vibrational resolved laser spectroscopy and ab initio calculations

1999 ◽  
Vol 242 (2) ◽  
pp. 141-151 ◽  
Author(s):  
Petra Imhof ◽  
Wolfgang Roth ◽  
Christoph Janzen ◽  
Daniel Spangenberg ◽  
Karl Kleinermanns
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Spectroscopy ◽  
Hydrogen Bonded
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