Theoretical study, including correlation effects, of the low-energy photoelectron spectrum of ozone

1975 ◽  
Vol 71 ◽  
pp. 1906 ◽  
Author(s):  
Ian H. Hillier ◽  
John Kendrick
Keyword(s):  
Photoelectron Spectrum ◽  
Theoretical Study ◽  
Low Energy ◽  
Correlation Effects

An experimental and theoretical study of the valence shell photoelectron spectrum of sulphur hexafluoride

1995 ◽  
Vol 192 (3) ◽  
pp. 333-353 ◽  
Author(s):  
D.M.P. Holland ◽  
M.A. MacDonald ◽  
P. Baltzer ◽  
L. Karlsson ◽  
M. Lundqvist ◽  
...  
Keyword(s):  
Photoelectron Spectrum ◽  
Theoretical Study ◽  
Valence Shell ◽  
Sulphur Hexafluoride

Annihilation Dynamics of Positrons in Molecular Environments: Theoretical Study of Low-Energy Positron-C2H4Scattering

1996 ◽  
Vol 77 (6) ◽  
pp. 1028-1031 ◽  
Author(s):  
Euclimar P. da Silva ◽  
José S. E. Germano ◽  
Marco A. P. Lima
Keyword(s):  
Theoretical Study ◽  
Low Energy

The photoelectron spectrum of hexacarbonyl-µ-di-t-butylacetylene-di-iron: a joint experimental and theoretical study

1986 ◽  
pp. 2581-2585 ◽  
Author(s):  
Renzo Bertoncello ◽  
Gaetano Granozzi ◽  
Peter Čàrsky ◽  
Roland Wiest ◽  
Marc Bénard
Keyword(s):  
Photoelectron Spectrum ◽  
Theoretical Study

scholarly journals An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride

2020 ◽  
pp. 111050
Author(s):  
D.M.P. Holland ◽  
S. Nandi ◽  
C. Nicolas ◽  
J.D. Bozek ◽  
M. Patanen ◽  
...  
Keyword(s):  
Photoelectron Spectrum ◽  
Theoretical Study ◽  
Oxalyl Chloride ◽  
Valence Shell

REEXAMINATION OF LOW ENERGY STRUCTURES OF ${\rm Au}_{4}^{-}$ AND Au4

2010 ◽  
Vol 09 (supp01) ◽  
pp. 1-7 ◽  
Author(s):  
YI GAO ◽  
YU ZHAO ◽  
X. C. ZENG
Keyword(s):  
Free Energy ◽  
Density Functional ◽  
Photoelectron Spectrum ◽  
Global Minimum ◽  
Low Energy ◽  
Basis Sets ◽  
Cluster Method ◽  
Energy Calculation ◽  
Couple Cluster ◽  
B3lyp Method

Low energy isomers of [Formula: see text] and Au4 were reexamined using the hybrid density functional B3LYP method and the couple-cluster method with the aug-cc-pVDZ-PP and aug-cc-pVTZ-PP basis sets. For [Formula: see text], the B3LYP method favors the zigzag isomer and the second order Moller–Plesset perturbation (MP2) total energy calculation favors the D2h rhombus isomer, whereas the couple-cluster singles and doubles with perturbative triples [CCSD(T)] level of theory favors the Y-shaped C2v isomer. The pyramid isomer is much higher in energy and could be easily excluded. The Gibbs free energy correction based on harmonic approximation suggests that the zigzag isomer is lower in free energy than the D2h rhombus isomer at 298.15 K. These results confirm that the Y-shaped C2v isomer is the global minimum at both 0 K and room temperature and is thus the major isomer to account for the experimental photoelectron spectrum. The zigzag isomer is suggested, as a minor isomer, to account for the weak second peak at 3.40 eV in the experimental photoelectron spectrum. For neutral Au4 , the zigzag isomer is more stable than D2h rhombus isomer at the B3LYP level and the D2h rhombus isomer is the global minimum on basis of all post Hartree–Fock levels of theory.

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