An improved model electronic Hamiltonian for potential energy surfaces and spin-orbit couplings of low-lying d-d states of [Fe(bpy)3] 2+

Journal of Chemical Physics

Volumn 140, Issue 2, 2014, Pages

  Iuchi, Satoru ^a   Koga, Nobuaki ^a  

^a NAGOYA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL THEORY CALCULATIONS; DEVELOPED MODEL; ELECTRONIC HAMILTONIAN; EXCITED-STATE DYNAMICS; MODEL HAMILTONIANS; MOLECULAR DYNAMICS SIMULATIONS; QUINTET STATE; SPIN-ORBIT COUPLINGS;

COUPLINGS; EXCITED STATES; IRON COMPOUNDS; MOLECULAR DYNAMICS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

HAMILTONIANS;

EID: 84892566041     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4861229     Document Type: Article

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