Ab initio-based potential energy surfaces and predicted microwave spectra of the Ar–I2(X1Σg+) Van der Waals complex

1998 ◽  
Vol 294 (1-3) ◽  
pp. 71-78 ◽  
Author(s):  
F.Y. Naumkin ◽  
F.R.W. McCourt
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Van Der Waals ◽  
Van Der Waals Complex ◽  
Microwave Spectra ◽  
Energy Surfaces

Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

2020 ◽  
Vol 22 (30) ◽  
pp. 17171-17180 ◽  
Author(s):  
Lúcio Renan Vieira ◽  
Sandro Francisco de Brito ◽  
Mateus Rodrigues Barbosa ◽  
Thiago Oliveira Lopes ◽  
Daniel Francisco Scalabrini Machado ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Noble Gases ◽  
Van Der Waals ◽  
Reliable Information ◽  
Van Der Waals Complexes ◽  
Non Covalent Interactions ◽  
Energy Surfaces ◽  
Covalent Interactions

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes.

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