Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

A. J. C. Varandas

doi:10.1063/1.3237028

Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

The Journal of Chemical Physics ◽

10.1063/1.3237028 ◽

2009 ◽

Vol 131 (12) ◽

pp. 124128 ◽

Cited By ~ 49

Author(s):

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Curves ◽

Basis Set ◽

Nonadiabatic Coupling ◽

Covalent Interaction ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Erratum: “Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the nonadiabatic coupling” [J. Chem. Phys. 131, 124128 (2009)]

The Journal of Chemical Physics ◽

10.1063/1.3641404 ◽

2011 ◽

Vol 135 (11) ◽

pp. 119902 ◽

Cited By ~ 7

Author(s):

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Chem Phys ◽

Potential Energy Curves ◽

Basis Set ◽

Nonadiabatic Coupling ◽

Covalent Interaction ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate adiabatic potential energy surface for 12A′ state of FH2 based on ab initio data extrapolated to the complete basis set limit

The European Physical Journal D ◽

10.1140/epjd/e2014-50445-3 ◽

2015 ◽

Vol 69 (1) ◽

Cited By ~ 5

Author(s):

Yong-Qing Li ◽

Yu-Zhi Song ◽

António Joaquim de Campos Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Adiabatic Potential ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Adiabatic Potential Energy Surface ◽

Complete Basis Set Limit

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An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

The Journal of Physical Chemistry A ◽

10.1021/jp9034375 ◽

2009 ◽

Vol 113 (38) ◽

pp. 10146-10159 ◽

Cited By ~ 307

Author(s):

C. David Sherrill ◽

Tait Takatani ◽

Edward G. Hohenstein

Keyword(s):

Potential Energy ◽

Potential Energy Curves ◽

Basis Set ◽

Coupled Cluster ◽

Nonbonded Interactions ◽

Theoretical Methods ◽

Complete Basis ◽

Benzene Dimer ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Radiative lifetimes of spin forbidden a1Δ → X 3Σ− and spin allowed A3Π → X 3Σ− transitions and complete basis set extrapolated ab initio potential energy curves for the ground and excited states of CH−

The Journal of Chemical Physics ◽

10.1063/1.4768873 ◽

2012 ◽

Vol 137 (21) ◽

pp. 214314 ◽

Cited By ~ 3

Author(s):

Saurabh Srivastava ◽

N. Sathyamurthy

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Excited States ◽

Potential Energy Curves ◽

Basis Set ◽

Radiative Lifetimes ◽

Complete Basis ◽

Complete Basis Set

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Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.3103268 ◽

2009 ◽

Vol 130 (13) ◽

pp. 134317 ◽

Cited By ~ 39

Author(s):

Y. Z. Song ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ground State ◽

Energy Surface ◽

Basis Set ◽

Many Body ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate Double Many-Body Expansion Potential Energy Surface for Ground-State HS2Based on ab Initio Data Extrapolated to the Complete Basis Set Limit

The Journal of Physical Chemistry A ◽

10.1021/jp201980m ◽

2011 ◽

Vol 115 (21) ◽

pp. 5274-5283 ◽

Cited By ~ 23

Author(s):

Y. Z. Song ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ground State ◽

Energy Surface ◽

Basis Set ◽

Many Body ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate ab initio-based adiabatic global potential energy surface for the 22A″ state of NH2 by extrapolation to the complete basis set limit

The Journal of Chemical Physics ◽

10.1063/1.4824188 ◽

2013 ◽

Vol 139 (15) ◽

pp. 154305 ◽

Cited By ~ 23

Author(s):

Y. Q. Li ◽

F. C. Ma ◽

M. T. Sun

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate ab initio-based potential energy curve and spectroscopic properties of NO(X2Π) via extrapolation to the complete basis set limit

The Journal of Atomic and Molecular Sciences ◽

10.4208/jams.080117.091717a ◽

2017 ◽

Vol 8 (2) ◽

pp. 75-83

Author(s):

Peng Song

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Curve ◽

Spectroscopic Properties ◽

Basis Set ◽

Energy Curve ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate ab initio -based analytical potential energy function for S 2 (ã 1 Δ g ) via extrapolation to the complete basis set limit

Chinese Physics B ◽

10.1088/1674-1056/24/1/013101 ◽

2015 ◽

Vol 24 (1) ◽

pp. 013101 ◽

Cited By ~ 9

Author(s):

Lu-Lu Zhang ◽

Shou-Bao Gao ◽

Qing-Tian Meng ◽

Yu-Zhi Song

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Basis Set ◽

Complete Basis ◽

Analytical Potential ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Accurate Double Many-Body Expansion Potential Energy Surface for N3(4A′′) from Correlation Scaled ab Initio Energies with Extrapolation to the Complete Basis Set Limit†

The Journal of Physical Chemistry A ◽

10.1021/jp903719h ◽

2009 ◽

Vol 113 (52) ◽

pp. 14424-14430 ◽

Cited By ~ 31

Author(s):

B. R. L. Galvão ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Basis Set ◽

Many Body ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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