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

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.

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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