Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10

S. J. A. van Gisbergen; J. A. Groeneveld; A. Rosa; J. G. Snijders; E. J. Baerends

doi:10.1021/jp991060y

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10

The Journal of Physical Chemistry A ◽

10.1021/jp991060y ◽

1999 ◽

Vol 103 (34) ◽

pp. 6835-6844 ◽

Cited By ~ 139

Author(s):

S. J. A. van Gisbergen ◽

J. A. Groeneveld ◽

A. Rosa ◽

J. G. Snijders ◽

E. J. Baerends

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Transition Metal Compounds ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Metal Compounds ◽

Dependent Density

Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?

RSC Advances ◽

10.1039/c5ra12962a ◽

2015 ◽

Vol 5 (78) ◽

pp. 63318-63329 ◽

Cited By ~ 44

Author(s):

Thomas A. Niehaus ◽

Thomas Hofbeck ◽

Hartmut Yersin

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Transition Metal ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Difficult Case ◽

Functional Theory ◽

Metal Compounds ◽

Dependent Density

A series of 17 platinum(ii) and iridium(iii) complexes have been investigated theoretically and experimentally to elucidate the charge-transfer character in emission from the lowest triplet state. TDDFT is found to be surprisingly accurate.

Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6

Chemical Physics ◽

10.1016/j.chemphys.2009.05.006 ◽

2009 ◽

Vol 361 (1-2) ◽

pp. 49-60 ◽

Cited By ~ 5

Author(s):

M. Stener ◽

G. Fronzoni ◽

P. Decleva

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Giant Resonances ◽

Functional Theory ◽

Dependent Density

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00763 ◽

2015 ◽

Vol 11 (12) ◽

pp. 5804-5809 ◽

Cited By ~ 26

Author(s):

Yu Zhang ◽

Shaul Mukamel ◽

Munira Khalil ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Dependent Density

Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00828 ◽

2015 ◽

Vol 12 (1) ◽

pp. 157-166 ◽

Cited By ~ 10

Author(s):

Jie Liu ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Local Excitation ◽

Dependent Density

INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633605001507 ◽

2005 ◽

Vol 04 (01) ◽

pp. 265-280 ◽

Cited By ~ 2

Author(s):

SUSUMU YANAGISAWA ◽

TAKAO TSUNEDA ◽

KIMIHIKO HIRAO

Keyword(s):

Density Functional Theory ◽

Small Molecules ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Response Matrix ◽

Excitation Energies ◽

Functional Theory ◽

Electron Transitions ◽

Dependent Density

We investigated the electron configurations that are dominant in excited states of molecules in time-dependent density functional theory (TDDFT). By taking advantage of the discussion on off-diagonal elements in the TDDFT response matrix (Appel et al., Phys Rev Lett, 90, 043005, 2003), we can pick up electron transitions that contribute to an excitation of interest by making use of the diagonal elements of the TDDFT matrix. We can obtain approximate excitation energies by calculating a TDDFT submatrix, which is contracted for a list of collected transitions. This contracted TDDFT was applied to the calculation of excitation energies of the CO molecule adsorbing Pt 10 cluster and some prototype small molecules. Calculated results showed that a TDDFT excitation energy is dominated by a few electron configurations, unless severe degeneracy is involved.

Excitation energies from time-dependent density functional theory with accurate exchange-correlation potentials

Molecular Physics ◽

10.1080/0026897051234267 ◽

2005 ◽

Vol 103 (6-8) ◽

pp. 711-717 ◽

Cited By ~ 17

Author(s):

Qin Wu ◽

Aron J. Cohen ◽

Weitao Yang *

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Exchange Correlation ◽

Dependent Density

First Hyperpolarizability of a Sesquifulvalene Transition Metal Complex by Time-Dependent Density-Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0540297 ◽

2006 ◽

Vol 110 (3) ◽

pp. 1014-1021 ◽

Cited By ~ 21

Author(s):

Wolfgang Hieringer ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complex ◽

Density Functional ◽

Transition Metal Complex ◽

Time Dependent ◽

First Hyperpolarizability ◽

Functional Theory ◽

Dependent Density

Assessment of the Van Voorhis-Scuseria exchange-correlation functional for predicting excitation energies using time-dependent density functional theory

Theoretical Chemistry Accounts ◽

10.1007/s002140000186 ◽

2000 ◽

Vol 105 (1) ◽

pp. 62-67 ◽

Cited By ~ 7

Author(s):

Juanita Jaramillo ◽

Gustavo E. Scuseria

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Exchange Correlation ◽

Dependent Density

Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives

Chemical Physics Letters ◽

10.1016/j.cplett.2013.09.013 ◽

2013 ◽

Vol 585 ◽

pp. 201-206 ◽

Cited By ~ 18

Author(s):

Katsuki Okuno ◽

Yasuteru Shigeta ◽

Ryohei Kishi ◽

Masayoshi Nakano

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

B3lyp Functional ◽

Dependent Density

Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01343-7 ◽

1997 ◽

Vol 264 (6) ◽

pp. 573-578 ◽

Cited By ~ 383

Author(s):

Rüdiger Bauernschmitt ◽

Marco Häser ◽

Oliver Treutler ◽

Reinhart Ahlrichs

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Basis Set ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density