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.

The Way of Obtain C5H8O+ Fragments Based on Laser-Induced Calculation

2012 ◽  
Vol 152-154 ◽  
pp. 271-275
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Yan Ling Wang ◽  
Di Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Basis Set ◽  
Imaginary Frequency ◽  
Dissociation Mechanism ◽  
The Way

Abstract：Our theoretical study aims to analyze ionization and dissociation mechanism of cyclopentanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, and 6-31+G (d, p) basis set, we calculated the frequency of excited state of cyclopentanone ion molecule. We have investigated the different vibration patterns of C-C bond and C-H bond under different excited states with imaginary frequency. Five dissociation channels have been obtained. Generally, the possible dissociation fragments in the excited state。

Studies on the Way of Obtain C4H8+ Small Fragments by the Ring of C5H8O+

2014 ◽  
Vol 909 ◽  
pp. 88-90
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Small Molecule ◽  
Vibration Frequency ◽  
Basis Set ◽  
Reference Configuration ◽  
Stable Configuration ◽  
Vibration Frequencies ◽  
B3lyp Method ◽  
The Way

Using B3LYP method to obtain the stable configuration of C5H8O+, and is used as the reference configuration. In the 6-31+G (D, P) basis set, we have used CIS method to calculate the structure of cyclopentanone ions excited state and vibration frequencies. In the fourth excited state, the vibration frequency is f=-1856.44 cm-1f=-311.471cm-1 , we analyze The main dissociation to obtain small molecule fragments of C4H8+ approach.

Calculation and Study on C3H6+ Fragments by Cyclopentanone Ions of the Ring

2014 ◽  
Vol 898 ◽  
pp. 279-282
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Basis Set ◽  
Dissociation Mechanism

Our theoretical study aims to analyze ionization and dissociation mechanism of cyclopentanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS(Configuration Interaction with Single Substitute) method, and 6-31+G (d, p) basis set, we calculated the frequency of excited state of cyclopentanone ion molecule. Studies on the possible way of obtain C2H+4 small fragments by cyclopentanone ion

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.

Studies on the Way of Obtain Macroion C5H8O+ by the Ring of C7H12O+

2014 ◽  
Vol 898 ◽  
pp. 275-278
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Using the CIS(Configuration Interaction with Single Substitute) method, we calculate the excited state structure and vibrational frequencies of cycloheptanone ion.

Calculation Methods of Obtain CH3+ Small Fragments by the Ring of C5H8O+

2014 ◽  
Vol 551 ◽  
pp. 51-54
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Femtosecond Laser ◽  
Theoretical Calculation ◽  
Configuration Interaction ◽  
Mass Spectra ◽  
Vibration Mode ◽  
Time Of Flight ◽  
Basis Set ◽  
Mass Peak ◽  
Calculation Methods

Using the CIS(Configuration Interaction with Single Substitute) method, and 6-31+G (d, p) basis set, we calculated the frequency of excited state of cyclopentanone ion molecule. Studies on the possible way of obtain CH3+ small fragments by cyclopentanone ion. Judging from mass peak, there is ion fragments of CH3+, through the theoretical calculation, we have get that the fragments CH3+ by the dissociation products of C5H8O+ is the same to the fragmentation of the time-of-flight mass spectra excited by femtosecond laser. It can be preliminary judgment that C5H8O+ cleavage fragments may have CH3+ fragments in this vibration mode.

The Way of Obtain C5H7O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 886 ◽  
pp. 192-195
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 C5H7O+ 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.

scholarly journals Chemically Accurate Excitation Energies With Small Basis Sets

2019 ◽  
Author(s):  
Emmanuel Giner ◽  
Anthony Scemama ◽  
Julien Toulouse ◽  
Pierre-Francois Loos
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Density Functional ◽  
Chem Phys ◽  
Basis Set ◽  
Basis Sets ◽  
Excitation Energies ◽  
Functional Correction ◽  
The One ◽  
Range Density

<p>By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm with the recently proposed short-range density-functional correction for basis-set incompleteness [Giner et al., J. Chem. Phys. 2018, 149, 194301], we show that one can get chemically accurate vertical and adiabatic excitation energies with, typically, augmented double-ζ basis sets. We illustrate the present approach on various types of excited states (valence, Rydberg, and double excitations) in several small organic molecules (methylene, water, ammonia, carbon dimer and ethylene). The present study clearly evidences that special care has to be taken with very diffuse excited states where the present correction does not catch the radial incompleteness of the one-electron basis set.</p>

scholarly journals A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

2019 ◽  
Author(s):  
Hugh G. A. Burton ◽  
Alex Thom
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
System Size ◽  
Model Systems ◽  
Teller Distortion ◽  
Hartree Fock ◽  
Jahn Teller ◽  
Static Correlation ◽  
Small Model

A balanced description of ground and excited states is essential for the description of many chemical processes. However, few methods can handle cases where static correlation is present, and often these scale very unfavourably with system size. Recently, multiple Hartree-Fock (HF) solutions have been proposed as a basis for non-orthogonal configuration interaction (NOCI) to provide multireference ground and excited state energies, although applications across multiple geometries have been limited by the coalescence of HF solutions. Holomorphic HF (h-HF) theory allows solutions to be analytically continued beyond the Coulson-Fischer points at which they vanish but, until now, this has only been demonstrated for small model systems. In this work, we propose a general protocol for computing NOCI ground and excited state energies using multiple HF solutions. To do so, we outline an active space variation of SCF metadynamics that allows a chemically relevant set of HF states to be identified, and describe how these states can be routinely traced across all molecular geometries by exploiting the topology of h-HF solutions in the complex plane. Finally, we illustrate our approach using the dissociation of the fluorine dimer and the pseudo-Jahn-Teller distortion of cyclobutadiene, demonstrating its applicability for multireference ground and excited states. <br>

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