Theoretical studies on structures and electronic spectra of linear carbon chains C2nH+ (n = 1-5)

International Journal of Quantum Chemistry

Volumn 109, Issue 5, 2009, Pages 1116-1126

  Zhang, Jinglai ^a   Li, Yonghong ^a   Li, Junfeng ^a   Chen, Xing ^b   Cao, Zexing ^b  

^a HENAN UNIVERSITY   (China)

^b XIAMEN UNIVERSITY   (China)

Author keywords

CASPT2; DFT; Electronic spectra; Excited states; Linear carbon chains C2nH+

Indexed keywords

CARBON CHAINS; CAS-SCF; CASPT2; CHAIN SIZES; COMPLETE ACTIVE SPACES; DENSITY-FUNCTIONAL THEORIES; DFT; ELECTRONIC SPECTRA; EMISSION ENERGIES; EXCITED-STATE PROPERTIES; EXPERIMENTAL VALUES; GEOMETRY OPTIMIZATIONS; LINEAR CARBON CHAINS C2NH+; LINEAR STRUCTURES; LOW-LYING STATE; SECOND-ORDER PERTURBATION THEORIES; SELF-CONSISTENT FIELDS; SIZE DEPENDENCES; THEORETICAL STUDIES; VERTICAL EMISSIONS; VERTICAL EXCITATION ENERGIES; VERTICAL EXCITATIONS;

EMISSION SPECTROSCOPY; EXCITED STATES; FREE RADICALS; GROUND STATE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 63849216849     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21926     Document Type: Article

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