Orthogonality constrained general variational calculation of excited state wavefunctions and energies: A new strategy

Pramana ◽  
1990 ◽  
Vol 34 (1) ◽  
pp. 13-21 ◽  
Author(s):  
Priyatosh Dutta ◽  
S P Bhattacharyya
Keyword(s):  
Excited State ◽  
Variational Calculation ◽  
New Strategy ◽  
State Wavefunctions

Visualization and Manipulation of Molecular Motion in Solid State through Photo-Induced Clusteroluminescence

2019 ◽  
Author(s):  
Haoke Zhang ◽  
Lili Du ◽  
Lin Wang ◽  
Junkai Liu ◽  
Qing Wan ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Solid State ◽  
Light Source ◽  
Molecular Motion ◽  
Molecular Machine ◽  
Conjugated Molecules ◽  
Time Resolved ◽  
Packing Structure ◽  
New Strategy

<p>Building molecular machine has long been a dream of scientists as it is expected to revolutionize many aspects of technology and medicine. Implementing the solid-state molecular motion is the prerequisite for a practical molecular machine. However, few works on solid-state molecular motion have been reported and it is almost impossible to “see” the motion even if it happens. Here the light-driven molecular motion in solid state is discovered in two non-conjugated molecules <i>s</i>-DPE and <i>s</i>-DPE-TM, resulting in the formation of excited-state though-space complex (ESTSC). Meanwhile, the newly formed ESTSC generates an abnormal visible emission which is termed as clusteroluminescence. Notably, the original packing structure can recover from ESTSC when the light source is removed. These processes have been confirmed by time-resolved spectroscopy and quantum mechanics calculation. This work provides a new strategy to manipulate and “see” solid-state molecular motion and gains new insights into the mechanistic picture of clusteroluminescence.<br></p>

The ground- and excited-state wavefunctions of A=6 nuclei in terms of the three-body model

1983 ◽  
Vol 121 (2-3) ◽  
pp. 96-100 ◽  
Author(s):  
V.M. Krasnopol'ski ◽  
V.I. Kukulin ◽  
P.B. Sazonov ◽  
V.T. Voronchev
Keyword(s):  
Excited State ◽  
Body Model ◽  
Three Body ◽  
State Wavefunctions

scholarly journals Through-Space Interaction: What, Where and How?

2021 ◽  
Author(s):  
Junkai LIU ◽  
Haoke Zhang ◽  
lianrui hu ◽  
jun wang ◽  
Jacky W. Y. Lam ◽  
...  
Keyword(s):  
Excited State ◽  
Mechanistic Model ◽  
Blue Emission ◽  
Traditional Theory ◽  
Luminescent Materials ◽  
Aggregate State ◽  
Covalent Bonds ◽  
Theoretical Simulation ◽  
New Strategy ◽  
Phenyl Rings

<p><a></a><a>Electronic conjugation through covalent bonds is generally considered as the basis for the electronic transition of organic luminescent materials</a>. Tetraphenylethylene (TPE), an efficient fluorophore with aggregation-induced emission (AIE) character, its blue photoluminescence in aggregate state is always ascribed to the through-bond conjugation (TBC) among the four phenyl rings and the central C=C bond. Herein, systematic <a>spectrometry studies and ab initio theoretical simulation</a> were conducted for TPE and its derivatives, and intramolecular through-space interaction (TSI) between two vicinal phenyl rings is proved as the origin of the blue emission. Furthermore, aided by the evaluation of excited-state decay dynamics, the non-luminescent nature of TPE in solution is revealed as the result of excited-state evolution towards conical intersections via isomerization and cyclization. In aggregate state, the excited-state TSI (ESTSI) is stabilized by the restriction of intramolecular motions, and strong blue emission from through-space conjugation is induced. The mechanistic model of ESTSI delineated in this work provides a new strategy to design luminescent materials beyond the traditional theory of TBC, and expands the quantum understanding of molecular behavior into the aggregate level.</p>

Visualization and Manipulation of Molecular Motion in Solid State through Photo-Induced Clusteroluminescence

2019 ◽  
Author(s):  
Haoke Zhang ◽  
Lili Du ◽  
Lin Wang ◽  
Junkai Liu ◽  
Qing Wan ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Solid State ◽  
Light Source ◽  
Molecular Motion ◽  
Molecular Machine ◽  
Conjugated Molecules ◽  
Time Resolved ◽  
Packing Structure ◽  
New Strategy

<p>Building molecular machine has long been a dream of scientists as it is expected to revolutionize many aspects of technology and medicine. Implementing the solid-state molecular motion is the prerequisite for a practical molecular machine. However, few works on solid-state molecular motion have been reported and it is almost impossible to “see” the motion even if it happens. Here the light-driven molecular motion in solid state is discovered in two non-conjugated molecules <i>s</i>-DPE and <i>s</i>-DPE-TM, resulting in the formation of excited-state though-space complex (ESTSC). Meanwhile, the newly formed ESTSC generates an abnormal visible emission which is termed as clusteroluminescence. Notably, the original packing structure can recover from ESTSC when the light source is removed. These processes have been confirmed by time-resolved spectroscopy and quantum mechanics calculation. This work provides a new strategy to manipulate and “see” solid-state molecular motion and gains new insights into the mechanistic picture of clusteroluminescence.<br></p>

Light-Driven Deracemization Enabled by Excited-State Electron Transfer

2019 ◽  
Author(s):  
Nick Shin ◽  
Jonathan Ryss ◽  
Xin Zhang ◽  
Scott Miller ◽  
Robert Knowles
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Hydrogen Atom ◽  
Visible Light ◽  
Hydrogen Atom Transfer ◽  
Catalytic Cycle ◽  
Product Distributions ◽  
Reaction Proceeds ◽  
New Strategy ◽  
Molecular Catalysts

A new strategy for catalytic deracemization is presented, wherein amine derivatives undergo spontaneous optical enrichment upon exposure to visible light in the presence of three distinct molecular catalysts. Initiated by an excited-state iridium chromophore, this reaction proceeds <i>via </i>a sequence of favorable electron, proton, and hydrogen atom transfer steps that serve to break and reform a stereogenic C–H bond. The enantioselectivity in these reactions is jointly determined by two independent stereoselective steps that occur in sequence within the catalytic cycle, giving rise to a composite selectivity that is higher than that of either step individually. These reactions represent a distinct and potentially general approach to creating out-of-equilibrium product distributions between substrate enantiomers using excited-state redox events.

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