Ab initio configuration interaction study of excited states of LiNa3 and Li2Na2 clusters: Interpretation of absorption spectra

1992 ◽  
Vol 96 (7) ◽  
pp. 4934-4944 ◽  
Author(s):  
V. Bonačić‐Koutecký ◽  
J. Gaus ◽  
M. F. Guest ◽  
J. Koutecký
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Excited States ◽  
Configuration Interaction ◽  
Interaction Study

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

scholarly journals LARGE-SCALE FIRST PRINCIPLES CONFIGURATION INTERACTION CALCULATIONS OF OPTICAL ABSORPTION IN BORON CLUSTERS

Nano LIFE ◽  
2012 ◽  
Vol 02 (02) ◽  
pp. 1240004 ◽  
Author(s):  
RAVINDRA SHINDE ◽  
ALOK SHUKLA
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Excited States ◽  
Configuration Interaction ◽  
Large Scale ◽  
Body Wave ◽  
Basis Sets ◽  
Linear Absorption ◽  
Transition Dipole ◽  
Boron Clusters

We have performed systematic large-scale all-electron correlated calculations on boron clusters B n(n = 2 - 5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles doubles (CCSD) level of theory. Using the optimized ground-state geometries, the excited states of different clusters were computed using the multi-reference singles-doubles configuration–interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. These CI wave functions were used to compute the transition dipole matrix elements connecting the ground and various excited states of different clusters, eventually leading to their linear absorption spectra. The convergence of our results with respect to the basis sets, and the size of the CI expansion were carefully examined. The contribution of configurations to many body wave-function of various excited states suggests that the excitations involved are collective, plasmonic type.

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