Study of the Electronic Structure of Molecules. XIII. Bond Energy Analysis for the Ethane Molecule

The Journal of Chemical Physics ◽

10.1063/1.1674872 ◽

1971 ◽

Vol 54 (2) ◽

pp. 521-529 ◽

Author(s):

E. Clementi ◽

W. von Niessen

Keyword(s):

Electronic Structure ◽

Bond Energy ◽

Energy Analysis ◽

Structure Of Molecules ◽

Ethane Molecule

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Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis

Inorganic Chemistry ◽

10.1021/acs.inorgchem.0c01327 ◽

2020 ◽

Vol 59 (16) ◽

pp. 11528-11541

Author(s):

Mario Amati ◽

Evert Jan Baerends ◽

Giampaolo Ricciardi ◽

Angela Rosa

Keyword(s):

Electronic Structure ◽

Bond Energy ◽

Energy Analysis ◽

Nitrogen Bases ◽

Binding Capability ◽

Electron Withdrawing Substituents

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Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00255 ◽

2021 ◽

Author(s):

Tomáš Rauch ◽

Miguel A. L. Marques ◽

Silvana Botti

Keyword(s):

Electronic Structure ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Structure Of Molecules ◽

Correlation Potential

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Theoretical investigation of the electron-vibrational spectra and the electronic structure of molecules of phenylacetylene and benzonitrile in the excited electronic state B1

Theoretical and Experimental Chemistry ◽

10.1007/bf00520377 ◽

1978 ◽

Vol 13 (3) ◽

pp. 294-298

Author(s):

L. S. Kostyuchenko ◽

L. M. Sverdlov ◽

A. Yu. Slepukhin

Keyword(s):

Electronic Structure ◽

Electronic State ◽

Theoretical Investigation ◽

Vibrational Spectra ◽

Excited Electronic State ◽

Structure Of Molecules

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Electronic Structure of Molecules, Clusters and Surfaces Using Ab Initio Relativistic Effective Core and Core/Valence Polarization Potentials

Relativistic and Electron Correlation Effects in Molecules and Solids - NATO ASI Series ◽

10.1007/978-1-4899-1340-1_4 ◽

1994 ◽

pp. 71-103

Author(s):

W. C. Ermler ◽

M. M. Marino

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Of Molecules

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Molecular Orbital Theory and the Electronic Structure of Molecules

Spectroscopy of Pharmaceutical Solids - Drugs and the Pharmaceutical Sciences ◽

10.1201/9780849361333.pt3 ◽

2006 ◽

pp. 91-120

Author(s):

Harry Brittain

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Structure Of Molecules

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Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules

Practical Aspects of Computational Chemistry I ◽

10.1007/978-94-007-0919-5_9 ◽

2011 ◽

pp. 255-292

Author(s):

Dmitry Yu. Zubarev ◽

Brian M. Austin ◽

William A. Lester

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Structure Of Molecules

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Electronic structure of molecules: use of symmetry

Orbital Approach to the Electronic Structure of Solids ◽

10.1093/acprof:oso/9780199534937.003.0002 ◽

2012 ◽

pp. 14-42

Author(s):

Enric Canadell ◽

Marie-Liesse Doublet ◽

Christophe Iung

Keyword(s):

Electronic Structure ◽

Structure Of Molecules

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Quantum Theory of Electronic Structure of Molecules

Annual Review of Physical Chemistry ◽

10.1146/annurev.pc.11.100160.000543 ◽

1960 ◽

Vol 11 (1) ◽

pp. 107-132 ◽

Author(s):

P O Lowdin

Keyword(s):

Electronic Structure ◽

Quantum Theory ◽

Structure Of Molecules

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Study of the Electronic Structure of Molecules. I. Molecular Wavefunctions and Their Analysis

The Journal of Chemical Physics ◽

10.1063/1.1840457 ◽

1967 ◽

Vol 46 (10) ◽

pp. 3842-3850 ◽

Author(s):

Enrico Clementi

Keyword(s):

Electronic Structure ◽

Structure Of Molecules ◽

Molecular Wavefunctions

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Study of Electronic Structure of Molecules. IX. Remarks on the Cyano Group

The Journal of Chemical Physics ◽

10.1063/1.1670986 ◽

1969 ◽

Vol 50 (11) ◽

pp. 4899-4908 ◽

Author(s):

E. Clementi ◽

D. Klint

Keyword(s):

Electronic Structure ◽

Cyano Group ◽

Structure Of Molecules

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