Ab-initio calculations of excited rare gas alkali ions

1994 ◽  
Vol 29 (2) ◽  
pp. 85-89 ◽  
Author(s):  
S. Markert ◽  
N. Sahoo ◽  
T. P. Das ◽  
M. Mantel ◽  
H. Langhoff
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rare Gas ◽  
Alkali Ions

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.

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
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