scholarly journals Frontispiz: Stable Diindeno‐Fused Corannulene Regioisomers with Open‐Shell Singlet Ground States and Large Diradical Characters

2019 ◽  
Vol 131 (23) ◽  
Author(s):  
Ru‐Qiang Lu ◽  
Shuang Wu ◽  
Lin‐Lin Yang ◽  
Wen‐Bin Gao ◽  
Hang Qu ◽  
...  
Keyword(s):  
Ground States ◽  
Open Shell

scholarly journals cAAC‐Stabilized 9,10‐diboraanthracenes—Acenes with Open‐Shell Singlet Biradical Ground States

2020 ◽  
Vol 59 (43) ◽  
pp. 19338-19343 ◽  
Author(s):  
Christian Saalfrank ◽  
Felipe Fantuzzi ◽  
Thomas Kupfer ◽  
Benedikt Ritschel ◽  
Kai Hammond ◽  
...  
Keyword(s):  
Ground States ◽  
Open Shell

Synthesis and characterisation of fifteen-electron dihalo(carbonyl)tungsten(iii) complexes, Tp*WX2(CO) (X = Br, I)

2020 ◽  
Vol 56 (71) ◽  
pp. 10349-10352
Author(s):  
Simon Thomas ◽  
Robert W. Gable ◽  
Charles G. Young
Keyword(s):  
Nmr Spectra ◽  
Magnetic Moments ◽  
Ground States ◽  
Open Shell ◽  
Distorted Octahedral ◽  
Ir Bands

Open-shell, 15-electron, d3 dihalo(carbonyl)–WIII complexes, Tp*WX2(CO), are reported. These mononuclear, distorted octahedral complexes exhibit single ν(CO) IR bands and magnetic moments and isotropically shifted NMR spectra consistent with low-spin, double ground states.

scholarly journals Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes: Multiconfigurational Ground States and Open-Shell Singlet Formation

2009 ◽  
Vol 131 (18) ◽  
pp. 6480-6491 ◽  
Author(s):  
Corwin H. Booth ◽  
Marc D. Walter ◽  
Daniel Kazhdan ◽  
Yung-Jin Hu ◽  
Wayne W. Lukens ◽  
...  
Keyword(s):  
Ground States ◽  
Open Shell

scholarly journals Photoionisation of Unusual States of Matter: Atomic Ions, Excited States and Open-shell Atoms

1986 ◽  
Vol 39 (5) ◽  
pp. 799
Author(s):  
Steven T Manson ◽  
Samir K Bhattacharya
Keyword(s):  
Excited States ◽  
Periodic Table ◽  
Ground States ◽  
Closed Shell ◽  
Open Shell ◽  
Atomic Ions

Our understanding of the photoionisation of ground states of closed-shell atoms is fairly good. The situation is otherwise for open-shell atoms and for ions and excited states throughout the periodic table. Nevertheless, a number of interesting effects have been predicted theoretically in these unusual states of matter. In this paper, some of these predictions, not yet tested by experiment, shall be discussed, along with their implications.

scholarly journals Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

2019 ◽  
Author(s):  
Katherine J. Oosterbaan ◽  
Alec F. White ◽  
Diptarka Hait ◽  
Martin Head-Gordon
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Ground States ◽  
Closed Shell ◽  
Open Shell ◽  
Spatial Symmetry ◽  
Exchange Approximation ◽  
Novel Method ◽  
The Impact

<div>In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method for the calculation of core-excited states. Fully non-orthogonal CIS (NOCIS) has been described previously for singlets and doublets and this paper reports the extension to triplet molecules. In addition to NOCIS, we present a novel method, 1C-NOCIS(1C-NOCIS), for open-shell molecules which is intermediate between NOCIS and the static exchange approximation (STEX). We explore this hierarchy of spin-pure methods for singlet, doublet, and triplet molecules and conclude that, while NOCIS provides the best results and preserves the spatial symmetry of the wavefunction, 1C-NOCIS retains much of the accuracy of NOCIS at a dramatically reduced cost. For molecules with closed-shell ground states, STEX and 1C-NOCIS are identical.</div>

Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states

2008 ◽  
Vol 467 (1-3) ◽  
pp. 120-125 ◽  
Author(s):  
Masayoshi Nakano ◽  
Hiroshi Nagai ◽  
Hitoshi Fukui ◽  
Kyohei Yoneda ◽  
Ryohei Kishi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Ground States ◽  
Open Shell ◽  
Nonlinear Optical Properties ◽  
Third Order

scholarly journals Oligoacenes:  Theoretical Prediction of Open-Shell Singlet Diradical Ground States  [J. Am. Chem. Soc.2004,126, 7416−7417].

2004 ◽  
Vol 126 (33) ◽  
pp. 10493-10493 ◽  
Author(s):  
Michael Bendikov ◽  
Hieu M. Duong ◽  
Kyle Starkey ◽  
K. N. Houk ◽  
Emily A. Carter ◽  
...  
Keyword(s):  
Theoretical Prediction ◽  
Ground States ◽  
Open Shell
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