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

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

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

Infrared Spectra and ab initio Calculations for Fluoride-acetylene Clusters: F - -(HCCH)n, n=3 - 6

2011 ◽  
Vol 64 (5) ◽  
pp. 633 ◽  
Author(s):  
Duncan A. Wild ◽  
Zoë M. Loh ◽  
Evan J. Bieske
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Minimum Energy ◽  
Fluoride Anion ◽  
Strong Band ◽  
Gas Phase Clusters ◽  
Hydrogen Bonded

Infrared spectra and ab initio calculations are presented for gas phase clusters consisting of a fluoride anion attached to acetylene ligands. Spectra obtained in the C-H stretch region contain a single strong band, consistent with cluster structures in which roughly equivalent acetylene ligands are hydrogen bonded to a central fluoride anion core. Minimum energy structures predicted from ab initio calculations at the MP2 level of theory are highly symmetric with acetylene ligands equally spaced about a central fluoride anion core. The predicted H-bonded C-H stretching frequencies, after scaling to correct for anharmonicity, agree well with the experimental band positions.

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