Theoretical Chemistry of the 7p series of superheavy elements. I. Atomic Structure studied by multi-configuration Dirac-Fock theory

1981 ◽  
Vol 376 (1766) ◽  
pp. 483-492 ◽  
Keyword(s):  
Total Energy ◽  
Excited States ◽  
Atomic Structure ◽  
Electronic Structures ◽  
Theoretical Chemistry ◽  
Superheavy Elements ◽  
Ionization Potentials ◽  
Heavy Elements ◽  
Neutral Atoms ◽  
Valence States

The multi-configuration Dirac-Fock method is used to estimate the ionization potentials of neutral atoms and ions of the 7p series of super-heavy elements of possible chemical interest. Predictions of the energies of excited states used to construct potentially important valence states are also reported. Electronic structures of these species are studied by partitioning the total energy into core and valence one-electron contributions.

Structure and ionization potentials of clusters containing heavy elements

1993 ◽  
Vol 80 (2) ◽  
pp. 325-339 ◽  
Author(s):  
G. Igel-Mann ◽  
H. Stoll ◽  
H. Preuss
Keyword(s):  
Ionization Potentials ◽  
Heavy Elements

Spectroscopic trends in a series of Re(I) α-diimine complexes as a function of the antenna/photoisomerizable ligands: a TD-DFT and MS-CASPT2 study

2014 ◽  
Vol 92 (10) ◽  
pp. 979-986 ◽  
Author(s):  
Megumi Kayanuma ◽  
Chantal Daniel ◽  
Etienne Gindensperger
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
B3lyp Level ◽  
Ligand Charge Transfer ◽  
Td Dft ◽  
Energy Domain ◽  
Diimine Complexes

The absorption spectra of 11 rhenium(I) complexes with photoisomerizable stilbene-like ligands have been investigated by means of density functional theory (DFT). The electronic structures of the ground and excited states were determined for [Re(CO)3(N,N)(L)]+ (N,N = bpy (2,2′-bipyridine), phen (1,10-phenanthroline), Me4phen (3,4,7,8-tetramethyl-1,10-phenanthroline), ph2phen (4,7-diphenyl-1,10-phenanthroline), or Clphen (5-chloro-1,10-phenanthroline); L = bpe (1,2-bis(4-pyrydil)ethylene), stpy (4-styrylpyridine), or CNstpy (4-(4-cyano)styrylpyridine)) at the time–dependent (TD) DFT/CAM-B3LYP level of theory in vacuum and acetonitrile to highlight the effects of both antenna N,N and isomerizable L ligands. The TD-DFT spectra of two representative complexes, namely [Re(CO)3(bpy)(stpy)]+ and [Re(CO)3(phen)(bpe)]+, have been compared with MS-CASPT2 spectra. The TD-DFT spectra obtained in vacuum and acetonitrile agree rather well both with the ab initio and experimental spectra. The absorption spectroscopy of this series of molecules is characterized by the presence of three low-lying metal to ligand charge transfer (MLCT) states absorbing in the visible energy domain. The nature of the isomerizable ligands (bpe, stpy, or CNstpy) and the type of antenna ligands (bpy, phen, and substituted phen) control the degree of mixing between the MLCT and intraligand excited states, their relative energies, as well as their intensities.

Corrigendum

1978 ◽  
Vol 361 (1707) ◽  
pp. 527-527
Keyword(s):  
Neutral Atom ◽  
Theoretical Chemistry ◽  
Ionization Potentials ◽  
Reference Table ◽  
University Of Oxford ◽  
Atomic Ionization ◽  
Atom Energy ◽  
Correlation Corrections ◽  
Energy Components

Proc. R. Soc. Lond . A 359, 525-543 (1978) The relation between successive atomic ionization potentials By N. C. Pyper and I. P. Grant Department of Theoretical Chemistry, University of Oxford, 1 South Parks Road, Oxford, OX1 3TG, U. K. The authors regret that table 8 was accidentally omitted from the typescript sent to the printer. It is now printed below for reference. Table 8. Correlation corrections to neutral atom energy components (a. u.)

Access to the triplet excited states of organic chromophores

2020 ◽  
Vol 49 (17) ◽  
pp. 6122-6140 ◽  
Author(s):  
Devika Sasikumar ◽  
Athira T. John ◽  
Jeswin Sunny ◽  
Mahesh Hariharan
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Organic Chromophores ◽  
Triplet Excited States

Triplet excited states, ubiquitous in organic chromophores, can be accessed through various pathways. The feasibility of each pathway is determined by the molecular and electronic structures of the organic chromophores.

scholarly journals Shannon, Rényi, Tsallis Entropies and Onicescu Information Energy for Low-Lying Singly Excited States of Helium

Atoms ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 70 ◽  
Author(s):  
Jen-Hao Ou ◽  
Yew Kam Ho
Keyword(s):  
Excited States ◽  
Shannon Entropy ◽  
Electronic Structures ◽  
Tsallis Entropy ◽  
Renyi Entropy ◽  
Rényi Entropy ◽  
Electron Delocalization ◽  
Information Theoretic ◽  
Molecular Systems ◽  
Information Energy

Knowledge of the electronic structures of atomic and molecular systems deepens our understanding of the desired system. In particular, several information-theoretic quantities, such as Shannon entropy, have been applied to quantify the extent of electron delocalization for the ground state of various systems. To explore excited states, we calculated Shannon entropy and two of its one-parameter generalizations, Rényi entropy of order α and Tsallis entropy of order α , and Onicescu Information Energy of order α for four low-lying singly excited states (1s2s 1 S e , 1s2s 3 S e , 1s3s 1 S e , and 1s3s 3 S e states) of helium. This paper compares the behavior of these three quantities of order 0.5 to 9 for the ground and four excited states. We found that, generally, a higher excited state had a larger Rényi entropy, larger Tsallis entropy, and smaller Onicescu information energy. However, this trend was not definite and the singlet–triplet reversal occurred for Rényi entropy, Tsallis entropy and Onicescu information energy at a certain range of order α .

Accesses to electronic structures and the excited states of iridium complexes containing pyrazolyl or benzimidazoly ligands: A DFT/TDDFT exploitation

2014 ◽  
Vol 416 ◽  
pp. 180-185 ◽  
Author(s):  
Qiang Li ◽  
Zhenhua Xiong ◽  
Hongying Xia ◽  
Feng Zhao ◽  
Wenqu Liu ◽  
...  
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Iridium Complexes
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