Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method

2010 ◽  
Vol 132 (16) ◽  
pp. 164105 ◽  
Author(s):  
Peter Seidler ◽  
Mikkel Bo Hansen ◽  
Werner Győrffy ◽  
Daniele Toffoli ◽  
Ove Christiansen
Keyword(s):  
Absorption Spectra ◽  
Configuration Interaction ◽  
Lanczos Method ◽  
Response Theory ◽  
Vibrational Absorption

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.

scholarly journals Electronic and Vibrational Absorption Spectra of NH2 in Solid Ne

ACS Omega ◽  
2019 ◽  
Vol 4 (1) ◽  
pp. 2268-2274 ◽  
Author(s):  
Sheng-Lung Chou ◽  
Jen-Iu Lo ◽  
Yu-Chain Peng ◽  
Hsiao-Chi Lu ◽  
Bing-Ming Cheng
Keyword(s):  
Absorption Spectra ◽  
Vibrational Absorption

Electronic and vibrational absorption spectra in otwayite, a new nickel mineral

1986 ◽  
Vol 115 (4) ◽  
pp. 182-186 ◽  
Author(s):  
K.M. Reddy ◽  
A.S. Jacob ◽  
B.J. Reddy
Keyword(s):  
Absorption Spectra ◽  
Vibrational Absorption

Vibrational absorption spectra of CnS (n = 2, 6) and CnS2 (n = 7, 9, 11, 13, 15) linear carbon-sulfur clusters

2005 ◽  
Vol 102 (5) ◽  
pp. 806-819 ◽  
Author(s):  
Haiyan Wang ◽  
Jan Szczepanski ◽  
Andrew Cooke ◽  
Philip Brucat ◽  
Martin Vala
Keyword(s):  
Absorption Spectra ◽  
Vibrational Absorption
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