scholarly journals CORRELATED-BASIS-FUNCTION THEORY FOR EXCITED STATES

1989 ◽  
Vol 38 (10) ◽  
pp. 1648
Author(s):  
SHUAI ZHI-GANG ◽  
SUN XIN ◽  
FU ROU-LI
Keyword(s):  
Excited States ◽  
Basis Function ◽  
Function Theory

scholarly journals S-pairing in neutron matter: I. Correlated basis function theory

2008 ◽  
Vol 803 (3-4) ◽  
pp. 137-158 ◽  
Author(s):  
Adelchi Fabrocini ◽  
Stefano Fantoni ◽  
Alexey Yu. Illarionov ◽  
Kevin E. Schmidt
Keyword(s):  
Basis Function ◽  
Function Theory ◽  
Neutron Matter

scholarly journals Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

2018 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos Vogiatzis
Keyword(s):  
Excited States ◽  
Function Theory ◽  
Weak Field ◽  
Ligand Field ◽  
Model Complexes ◽  
Coordination Environment ◽  
Reactivity Descriptors ◽  
Field Effects ◽  
Catalytically Active ◽  
High Level

<p>We have performed high-level wave function theory calculations on bare FeO2+ and a series of non-heme Fe(IV)-oxo model complexes in order to elucidate the electronic properties and the ligand field effects on those channels. Our results suggest that a coordination environment formed by a weak field gives access to both competitive channels, yielding more reactive Fe(IV)-oxo sites. On the contrary, a strong ligand environment stabilizes only the σ-channel. Our concluding remarks will aid on the derivation of new structure-reactivity descriptors that can contribute on the development of the next generation of functional catalysts.</p>

scholarly journals Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

2018 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos Vogiatzis
Keyword(s):  
Excited States ◽  
Function Theory ◽  
Weak Field ◽  
Ligand Field ◽  
Model Complexes ◽  
Coordination Environment ◽  
Reactivity Descriptors ◽  
Field Effects ◽  
Catalytically Active ◽  
High Level

<p>We have performed high-level wave function theory calculations on bare FeO2+ and a series of non-heme Fe(IV)-oxo model complexes in order to elucidate the electronic properties and the ligand field effects on those channels. Our results suggest that a coordination environment formed by a weak field gives access to both competitive channels, yielding more reactive Fe(IV)-oxo sites. On the contrary, a strong ligand environment stabilizes only the σ-channel. Our concluding remarks will aid on the derivation of new structure-reactivity descriptors that can contribute on the development of the next generation of functional catalysts.</p>

Charge-Transfer Excited States in Aqueous DNA: Insights from Many-Body Green’s Function Theory

2014 ◽  
Vol 112 (22) ◽  
Author(s):  
Huabing Yin ◽  
Yuchen Ma ◽  
Jinglin Mu ◽  
Chengbu Liu ◽  
Michael Rohlfing
Keyword(s):  
Charge Transfer ◽  
Green’S Function ◽  
Excited States ◽  
Green's Function ◽  
Function Theory ◽  
Many Body

scholarly journals Density function theory (DFT) calculated infrared absorption spectra for nitrosamines

2019 ◽  
Vol 80 (10) ◽  
pp. 1967-1974 ◽  
Author(s):  
S. Wallace ◽  
S. G. Lambrakos ◽  
L. Massa
Keyword(s):  
Density Function ◽  
Absorption Spectra ◽  
Excited States ◽  
Function Theory ◽  
Spectral Feature ◽  
Density Function Theory ◽  
Spectral Signature ◽  
Proof Of Concept ◽  
Additional Information

Abstract Absorption spectra within the infrared (IR) range of frequencies for nitrosamines in water are calculated using density function theory (DFT). Calculated in this study, are the IR spectra of C2H6N2O, C4H10N2O, C6H14N2O, C4H8N2O, C3H8N2O, and C8H18N2O. DFT calculated absorption spectra corresponding to vibration excited states of these molecules in continuous water background can be correlated with additional information obtained from laboratory measurements. The DFT software Gaussian was used for the calculations of excited states presented here. This case study provides proof of concept, viz., that such DFT calculated spectra can be used for their practical detection in environmental samples. Thus, DFT calculated spectra may be used to construct templates, for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.

scholarly journals Ground state ofN=Zdoubly closed shell nuclei in correlated basis function theory

1998 ◽  
Vol 57 (4) ◽  
pp. 1668-1680 ◽  
Author(s):  
A. Fabrocini ◽  
F. Arias de Saavedra ◽  
G. Co’ ◽  
P. Folgarait
Keyword(s):  
Basis Function ◽  
Ground State ◽  
Function Theory ◽  
Closed Shell ◽  
Closed Shell Nuclei

Theoretical Study of Density Function Theory on Excited States of Methyl Methacrylate

2011 ◽  
Vol 233-235 ◽  
pp. 2871-2874
Author(s):  
Zhi Xong Huang ◽  
Gang Qin ◽  
Ming Zhang ◽  
Yan Qin ◽  
Lian Meng Zhang
Keyword(s):  
Excited State ◽  
Methyl Methacrylate ◽  
Excitation Energy ◽  
Excited States ◽  
Ground State ◽  
Theoretical Study ◽  
Function Theory ◽  
Density Function Theory ◽  
Molecular Structures ◽  
Homo And Lumo

The excited states of methyl methacrylate(MMA) were calculated by CIS method, MMA molecules on the ground and excited states of molecular structures were optimized. The HOMO and LUMO molecular orbitals of MMA molecule are given in the ground state and excited state . The results show that: MMA is excited, the molecular orbital from 27 → 28, the excitation energy is 1.4310eV, Carbon-carbon（C=C）double bonds break.

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