Anion photoelectron spectroscopy and high level ab initio calculations of the halide–acetylene dimer complexes

2015 ◽  
Vol 619 ◽  
pp. 241-246 ◽  
Author(s):  
D.A.R. Beckham ◽  
S. Conran ◽  
K.M. Lapere ◽  
M. Kettner ◽  
A.J. McKinley ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Anion Photoelectron Spectroscopy ◽  
High Level

Halide–Nitrogen Gas-Phase Clusters: Anion Photoelectron Spectroscopy and High Level ab Initio Calculations

2015 ◽  
Vol 119 (37) ◽  
pp. 9722-9728 ◽  
Author(s):  
Kim M. L. Lapere ◽  
Marcus Kettner ◽  
Peter D. Watson ◽  
Allan J. McKinley ◽  
Duncan A. Wild
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Nitrogen Gas ◽  
Gas Phase Clusters ◽  
Anion Photoelectron Spectroscopy ◽  
High Level

Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations

2011 ◽  
Vol 13 (35) ◽  
pp. 15865 ◽  
Author(s):  
Yuan Feng ◽  
Min Cheng ◽  
Xiang-Yu Kong ◽  
Hong-Guang Xu ◽  
Wei-Jun Zheng
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Anion Photoelectron Spectroscopy

Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations

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

The electronic structure of CuCl2 and CuBr2 from anion photoelectron spectroscopy and ab initio calculations

2001 ◽  
Vol 114 (17) ◽  
pp. 7388-7395 ◽  
Author(s):  
Xue-Bin Wang ◽  
Lai-Sheng Wang ◽  
Reuben Brown ◽  
Peter Schwerdtfeger ◽  
Detlef Schröder ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Anion Photoelectron Spectroscopy

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.

Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations

2015 ◽  
Vol 143 (5) ◽  
pp. 054302 ◽  
Author(s):  
Wen-Jing Zhang ◽  
Gao-Lei Hou ◽  
Peng Wang ◽  
Hong-Guang Xu ◽  
Gang Feng ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Sodium Acetate ◽  
Anion Photoelectron Spectroscopy
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