Assignment of the Low Energy Photoelectron Spectrum of the Octa-Sulphur Molecule: An ab initio Configuration Interaction Study

1983 ◽  
Vol 38 (12) ◽  
pp. 1359-1361 ◽  
Author(s):  
Michael H. Palmer
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Low Energy ◽  
Basis Set ◽  
Interaction Study ◽  
Orbital Ordering ◽  
Ionisation Potential ◽  
Koopmans Theorem ◽  
First Time

Abstract A large basis set ab initio configuration interaction study of S 8 has yielded a satisfactory assignment of the first 5 IP's of the UV-photoelectron spectrum for the first time. The ionisation potential order (low to high) is 2A1, 2E3, 2E2, 2E1 ≪2B2 and follows the orbital ordering of our recent large basis spd calculation, via the application of Koopmans' theorem.

Assignment of the UV-Photoelectron Spectrum of Tetrasulfur Tetranitride

1983 ◽  
Vol 38 (3) ◽  
pp. 378-382 ◽  
Author(s):  
M. H. Palmer
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Basis Set ◽  
Koopmans Theorem ◽  
Configuration Interaction Calculations

Abstract Ab initio configuration interaction calculations of the ground and doublet states of S4N4 show changes in the order of states relative to a large basis set Koopmans’ Theorem order. Consequential changes in the assignment of the UV-photoelectron spectrum are reported.

Ab initio multireference singles and doubles configuration interaction study of the low-energy states of iron mononitride

2011 ◽  
Vol 111 (7-8) ◽  
pp. 1453-1457 ◽  
Author(s):  
Marcos Herrerias de Oliveira ◽  
Harley Paiva Martins Filho ◽  
Joaquim Delphino Da Motta Neto
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Low Energy ◽  
Interaction Study ◽  
Energy States

scholarly journals The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations

2017 ◽  
Vol 147 (7) ◽  
pp. 074305 ◽  
Author(s):  
Michael H. Palmer ◽  
Malgorzata Biczysko ◽  
Alberto Baiardi ◽  
Marcello Coreno ◽  
Monica de Simone ◽  
...  
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Low Energy ◽  
Ionic States

The Electronic Structure of Tetraphosphorus-and Tetraarsenic- Trisulphides; Interpretation of their Photoelectron Spectra

1983 ◽  
Vol 38 (1) ◽  
pp. 78-85 ◽  
Author(s):  
Michael H. Palmer ◽  
Robert H. Findlay
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Ground States ◽  
Photoelectron Spectra ◽  
Interaction Studies ◽  
Koopmans Theorem ◽  
Scf Calculations

Abstract Ab initio SCF calculations of the X1A1 ground states of P4S3 and As4S3 are reported, together with configuration interaction studies of the 2 A1, 2 A1, 2 A2 and 2 E states of P4S3. A re-interpretation of the UV-photoelectron spectrum of the P4S3 molecule, and As4S3 by analogy, is presented and it is noted that Koopmans′ theorem yields a very similar order and spacing between groups to the doublet states computed by configuration interaction.

Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2

2014 ◽  
Vol 118 (35) ◽  
pp. 20163-20175 ◽  
Author(s):  
Dimitrios Maganas ◽  
Paw Kristiansen ◽  
Laurent-Claudius Duda ◽  
Axel Knop-Gericke ◽  
Serena DeBeer ◽  
...  
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Interaction Study ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Spectrum ◽  
Ray Scattering

ChemInform Abstract: Ab initio Configuration Interaction Study of Mixed BeLik Clusters (k = 1-9)

ChemInform ◽  
1989 ◽  
Vol 20 (7) ◽  
Author(s):  
W. PEWESTORF ◽  
V. BONACIC-KOUTECKY ◽  
J. KOUTECKY
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Interaction Study

Ab initio multireference configuration interaction study of CH2NNO2. HONO elimination vs NN bond fragmentation

1990 ◽  
Vol 93 (3) ◽  
pp. 1857-1864 ◽  
Author(s):  
R. C. Mowrey ◽  
M. Page ◽  
G. F. Adams ◽  
B. H. Lengsfield
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Interaction Study
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