Molecular structure of p -methylaniline and its van der Waals complexes with CF 3 H, CH 4 and CF 4 studied by laser induced fluorescence spectroscopy and ab initio calculations

2002 ◽  
Vol 605 (2-3) ◽  
pp. 255-276 ◽  
Author(s):  
B Ballesteros ◽  
E Martı́nez ◽  
L Santos ◽  
J Sanchez-Marı́n
Keyword(s):  
Molecular Structure ◽  
Fluorescence Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Laser Induced Fluorescence ◽  
Van Der Waals Complexes

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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