Spin-orbit absorption spectroscopy of transition metal hydrides: A TD-DFT and MS-CASPT2 study of HM(CO) 5 (M = Mn, Re)

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2085-2097

  Brahim, Houari ^a   Daniel, Chantal ^a   Rahmouni, Ali ^b  

^a UNIVERSITÉ DE STRASBOURG   (France)

^b UNIVERSITY OF SAIDA   (Algeria)

Author keywords

quantum chemistry; spin orbit spectroscopy; transition metal hydrides

Indexed keywords

AB INITIO; ASSIGNMENT OF; COMPLETE ACTIVE SPACE; DENSITY OF ELECTRONIC STATE; ELECTRONIC CORRELATION EFFECTS; EXPERIMENTAL SPECTRA; INTENSE BANDS; MULTI STATE; RED SHIFT; SECOND ORDERS; SIGMA BONDS; SINGLET-TRIPLET; SPIN ORBITS; THEORETICAL ABSORPTION SPECTRA; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRANSITION METAL HYDRIDES;

ABSORPTION SPECTRA; CALCULATIONS; CHARGE TRANSFER; DOPPLER EFFECT; HYDRIDES; LIGANDS; MANGANESE; METAL COMPLEXES; QUANTUM CHEMISTRY; TRANSITION METAL COMPOUNDS;

RHENIUM;

EID: 84858447249     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23219     Document Type: Article

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