Structure and energetics of van der Waals complexes of carbon monoxide with rare gases. He–CO and Ar–CO

1994 ◽  
Vol 101 (6) ◽  
pp. 4964-4974 ◽  
Author(s):  
B. Kukawska‐Tarnawska ◽  
G. Chal/asiński ◽  
K. Olszewski
Keyword(s):  
Carbon Monoxide ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Rare Gases

scholarly journals Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 17
Author(s):  
Alberto Macario ◽  
Susana Blanco ◽  
Ibon Alkorta ◽  
Juan Carlos López
Keyword(s):  
Theoretical Calculations ◽  
Van Der Waals ◽  
Supersonic Jet ◽  
Van Der Waals Interactions ◽  
Van Der Waals Complexes ◽  
Rotational Spectrum ◽  
Rare Gases ◽  
Chirped Pulse ◽  
Pulse Microwave ◽  
Perfluorinated Compound

The rotational spectrum of the pentafluoropyridine-Ne complex, generated in a supersonic jet, has been investigated using chirped-pulse microwave Fourier transform spectroscopy in the 2–8 GHz range. The spectra of the 20Ne and 22Ne species have been observed, and the rotational constants have been used to determine the structure of the complex. This structure, and those of the previously experimentally studied complexes benzene-Ne and pyridine-Ne, are an excellent benchmark for the theoretical calculations on these adducts. These complexes and hexafluorobenzene-Ne have been investigated at the CCSD/6-311++G(2d,p) level. The calculations reproduce the experimental structures well and show how the van der Waals complexes are stronger for the perfluorinated compound.

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.

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