Si3O4-: vibrationally resolved photoelectron spectrum and ab initio calculations

1995 ◽  
Vol 117 (19) ◽  
pp. 5417-5418 ◽  
Author(s):  
Jiawen Fan ◽  
John. B. Nicholas ◽  
John M. Price ◽  
Steven D. Colson ◽  
Lai-Sheng Wang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectrum

Evidence For a Water-Stabilised Ion Radical Complex: Photoelectron Spectroscopy and Ab Initio Calculations

2020 ◽  
Vol 73 (8) ◽  
pp. 693
Author(s):  
Timothy R. Corkish ◽  
Christian T. Haakansson ◽  
Allan J. McKinley ◽  
Duncan A. Wild
Keyword(s):  
Water Molecule ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Unpaired Electron ◽  
Photoelectron Spectroscopy ◽  
Radical Anion ◽  
Photoelectron Spectrum ◽  
The Other ◽  
Spin Orbit ◽  
Anion Complex

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.

The X̃2B1, Ã2B2, B̃2A1, and C̃2A2States of Cl2O+:  ab Initio Calculations and Simulations of the He I Photoelectron Spectrum

2000 ◽  
Vol 104 (21) ◽  
pp. 4936-4942 ◽  
Author(s):  
De-chao Wang ◽  
Edmond P. F. Lee ◽  
Foo-tim Chau ◽  
Daniel K. W. Mok ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectrum

SF6: large scale AB initio calculations and the assignment of the photoelectron spectrum

1979 ◽  
Vol 63 (1) ◽  
pp. 65-68 ◽  
Author(s):  
W. Von Niessen ◽  
W.P. Kraemer ◽  
G.H.F. Diercksen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale ◽  
Photoelectron Spectrum

Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,−

2018 ◽  
Vol 20 (21) ◽  
pp. 14578-14586 ◽  
Author(s):  
Nuno M. S. Almeida ◽  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Electronic States ◽  
Reference Configuration ◽  
Coupled Cluster ◽  
Excited Electronic States ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Multi-reference configuration interaction and coupled cluster calculations were carried out for the ground and several low-lying excited electronic states for PdO, PdO+, and PdO−. The photoelectron spectrum peaks of PdO were assigned.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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