Development of a model electronic Hamiltonian for understanding electronic relaxation dynamics of [Fe(bpy){sub 3}]{sup 2+} through molecular dynamics simulations
Journal Article
·
· AIP Conference Proceedings
- Graduate School of Information Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601 (Japan)
A model electronic Hamiltonian of [Fe(bpy){sub 3}]{sup 2+}, which was recently refined for use in molecular dynamics simulations, is reviewed with some additional results. In particular, the quality of the refined model Hamiltonian is examined in terms of the vibrational frequencies and solvation structures of the lowest singlet and quintet states.
- OSTI ID:
- 22499140
- Journal Information:
- AIP Conference Proceedings, Vol. 1702, Issue 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
Similar Records
An improved model electronic Hamiltonian for potential energy surfaces and spin−orbit couplings of low-lying d−d states of [Fe(bpy){sub 3}]{sup 2+}
Observation of parallel intersystem crossing and charge transfer-state dynamics in [Fe(bpy) 3 ] 2+ from ultrafast 2D electronic spectroscopy
Outer-sphere effects on ligand-field excited-state dynamics: solvent dependence of high-spin to low-spin conversion in [Fe(bpy) 3 ] 2+
Journal Article
·
Tue Jan 14 00:00:00 EST 2014
· Journal of Chemical Physics
·
OSTI ID:22499140
Observation of parallel intersystem crossing and charge transfer-state dynamics in [Fe(bpy) 3 ] 2+ from ultrafast 2D electronic spectroscopy
Journal Article
·
Wed Nov 22 00:00:00 EST 2023
· Chemical Science
·
OSTI ID:22499140
+7 more
Outer-sphere effects on ligand-field excited-state dynamics: solvent dependence of high-spin to low-spin conversion in [Fe(bpy) 3 ] 2+
Journal Article
·
Wed May 27 00:00:00 EDT 2020
· Chemical Science
·
OSTI ID:22499140