A study on excited-state properties of conjugated polymers using the Pariser-Parr-Pople-Peierls model combined with configuration-interaction-singles

2018 ◽  
Vol 57 ◽  
pp. 277-284 ◽  
Author(s):  
Zhen Sun ◽  
Sheng Li ◽  
Shijie Xie ◽  
Zhong An
Keyword(s):  
Excited State ◽  
Conjugated Polymers ◽  
Configuration Interaction ◽  
Peierls Model

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

The Conjecture of Obtain C4H5O+ Fragments by Cyclicketone Ion Excited State

2014 ◽  
Vol 898 ◽  
pp. 288-291
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
The Way

Our theoretical study aims to the way of obtain C4H5O+ fragments laser-induced by cyclicketone ion (C7H12O+) excited state, using the CIS(Configuration Interaction with Single Substitute) method, and gives out a result with proved and directed significance for the corresponding experiments.

An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected method for ultrafast intersystem crossing dynamics

2021 ◽  
Author(s):  
Jie Liu ◽  
Zhenggang Lan ◽  
Jinlong Yang
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Efficient Implementation ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

We implement spin-orbit couplings (SOC) within the framework of semiempirical orthogonalization-corrected methods (OMx). The excited-state wavefunction is generated from configuration interaction with single excitations (CIS). The SOC Hamiltonian in terms...

Recalculation Yielded the Small Molecule Fragments of C3H6+ from Low Excited States of C5H8O+

2014 ◽  
Vol 513-517 ◽  
pp. 299-302
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Small Molecule ◽  
Vibration Frequency ◽  
Configuration Interaction ◽  
Basis Set ◽  
State Structure

Using the CIS(Configuration Interaction with Single Substitute) method, and 6-31+G (d, p) basis set, we calculated the excited state structure and vibration frequency of cyclopentanone ion. Studies on the possible way of obtain C3H6+ small fragments by cyclopentanone ion.

Excited state absorption in conjugated polymers: Photoinduced transparency

Polymer ◽  
2007 ◽  
Vol 48 (18) ◽  
pp. 5303-5307 ◽  
Author(s):  
D.S. Corrêa ◽  
L. De Boni ◽  
V.C. Gonçalves ◽  
D.T. Balogh ◽  
C.R. Mendonça
Keyword(s):  
Excited State ◽  
Conjugated Polymers ◽  
Excited State Absorption
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