Predicting the structural evolution of Gen− (3 ≤ n ≤ 20) clusters: an anion photoelectron spectroscopy simulation

2018 ◽  
Vol 20 (40) ◽  
pp. 25746-25751 ◽  
Author(s):  
Wei An
Keyword(s):  
Photoelectron Spectroscopy ◽  
Structural Evolution ◽  
Photoelectron Spectra ◽  
Spectroscopic Evidence ◽  
Anion Photoelectron Spectroscopy

Simulated anion photoelectron spectra provide spectroscopic evidence for the structural evolution of Gen− (3 ≤ n ≤ 20) clusters.

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

Anion Photoelectron Spectroscopy and High Level Ab Initio Calculations of the Halide–Nitric Oxide Dimer Complexes

2018 ◽  
Vol 71 (4) ◽  
pp. 265 ◽  
Author(s):  
Kim M. L. Lapere ◽  
Allan J. McKinley ◽  
Duncan Wild
Keyword(s):  
Nitric Oxide ◽  
Photoelectron Spectroscopy ◽  
Experimental Studies ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Basis Set ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Anion Photoelectron Spectroscopy ◽  
High Level

Anion photoelectron spectra are presented for gas phase complexes formed between halide anions and nitric oxide, X−⋯NO where X− = Cl−, Br−, and I−. Electron binding energies are experimentally determined to be 3.82, 3.51, and 3.17 eV. Results from CCSD(T)/aug-cc-pVTZ calculations are presented for the anion species, whereby a single minimum of Cs symmetry is predicted. Binding energies (D0) of 15.3, 13.3, and 11.7 kJ mol−1 are predicted from complete basis set limit extrapolation, and are found to be in line with previous experimental studies.

Structural evolution and electronic properties of CoSin− (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

2019 ◽  
Vol 21 (11) ◽  
pp. 6207-6215 ◽  
Author(s):  
Bin Yang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Umar Farooq ◽  
Wei-Jun Zheng
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Structural Evolution ◽  
Experimental Measurements ◽  
Quantum Chemistry Calculations ◽  
Vertical Detachment Energy ◽  
Anion Photoelectron Spectroscopy

Experimental measurements and theoretical calculations show that CoSi10− has the highest vertical detachment energy among all the CoSin− (n = 3–12) clusters, implying CoSi10− has special stability.

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