A study of van der Waals complexes of 1,2-dichloroethane in paraffin oil by FTIR spectroscopy and ab initio calculations

2015 ◽  
Vol 136 ◽  
pp. 100-106 ◽  
Author(s):  
A.I. Fishman ◽  
A.I. Noskov ◽  
R.M. Aminova ◽  
R.A. Skochilov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ftir Spectroscopy ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Paraffin Oil

The Bromide - Carbon Monoxide Gas Phase Complex: Anion Photoelectron Spectroscopy and Ab Initio Calculations

2012 ◽  
Vol 65 (5) ◽  
pp. 457 ◽  
Author(s):  
Kim M. Lapere ◽  
Rob J. LaMacchia ◽  
Lin Hian Quak ◽  
Marcus Kettner ◽  
Stephen G. Dale ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Neutral Radical ◽  
Anion Complex ◽  
Phase Complex ◽  
Anion Photoelectron Spectroscopy

The anion photoelectron spectrum of the bromide–carbon monoxide complex is presented in combination with supporting ab initio calculations. The spectrum features transitions between anion and neutral van der Waals complexes, Br⋯CO. A stabilization energy of 0.14 ± 0.05 eV is extracted from the spectrum, while the predicted binding energy for the anion complex is 9.9 kJ mol–1 from CCSD(T)/aug-cc-pVTZ calculations. The electron affinity of the Br⋯CO complex is 3.50 ± 0.05 eV. The ab initio calculations reveal a previously unreported minimum for the neutral radical complex, namely the van der Waals Br⋯OC linear complex.

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.

scholarly journals Exploration of the NH3–H2 van der Waals interaction by high level ab initio calculations

2008 ◽  
Vol 346 (1-3) ◽  
pp. 237-246 ◽  
Author(s):  
Mirjana Mladenović ◽  
Marius Lewerenz ◽  
Geraldine Cilpa ◽  
Pavel Rosmus ◽  
Gilberte Chambaud
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
High Level

Characterization of adsorbed water in MIL-53(Al) by FTIR spectroscopy and ab-initio calculations

2015 ◽  
Vol 142 (12) ◽  
pp. 124702 ◽  
Author(s):  
J. M. Salazar ◽  
G. Weber ◽  
J. M. Simon ◽  
I. Bezverkhyy ◽  
J. P. Bellat
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ftir Spectroscopy ◽  
Adsorbed Water
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