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 ◽  
...  

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.

2011 ◽  
Vol 13 (35) ◽  
pp. 15865 ◽  
Author(s):  
Yuan Feng ◽  
Min Cheng ◽  
Xiang-Yu Kong ◽  
Hong-Guang Xu ◽  
Wei-Jun Zheng

2013 ◽  
Vol 135 (13) ◽  
pp. 5190-5199 ◽  
Author(s):  
Ren-Zhong Li ◽  
Cheng-Wen Liu ◽  
Yi Qin Gao ◽  
Hong Jiang ◽  
Hong-Guang Xu ◽  
...  

2015 ◽  
Vol 119 (37) ◽  
pp. 9722-9728 ◽  
Author(s):  
Kim M. L. Lapere ◽  
Marcus Kettner ◽  
Peter D. Watson ◽  
Allan J. McKinley ◽  
Duncan A. Wild

2001 ◽  
Vol 114 (17) ◽  
pp. 7388-7395 ◽  
Author(s):  
Xue-Bin Wang ◽  
Lai-Sheng Wang ◽  
Reuben Brown ◽  
Peter Schwerdtfeger ◽  
Detlef Schröder ◽  
...  

2020 ◽  
Vol 73 (8) ◽  
pp. 693
Author(s):  
Timothy R. Corkish ◽  
Christian T. Haakansson ◽  
Allan J. McKinley ◽  
Duncan A. Wild

A photoelectron spectrum corresponding to an unknown 174m/z anion complex has been recorded. Initially believed to be I−…CH3CH2OH (173m/z), the spectrum has been assigned as belonging to that of an I−…H2O…CH3CH2 radical anion complex. The major peaks in the photoelectron spectrum occur at 3.54eV and 4.48eV as the 2P3/2 and 2P1/2 spin-orbit states of iodine respectively. Ab initio calculations were performed in order to rationalise the existence of the complex, with all structures converging to a ‘ring-like’ geometry, with the iodide anion bound to both the water molecule as well as a hydrogen of the ethyl radical, with the other hydrogen of water bound to the unpaired electron site of the ethyl. Simulated vertical detachment energies of 3.59eV and 4.53eV were found to be in agreement with the experimental results.


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