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−

Saurabh Srivastava; N. Sathyamurthy

doi:10.1063/1.4768873

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 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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Exploring the lowest energy triplet potential energy surface for cyclic C4H4 isomers with the complete basis set ab initio method. Is the transformation of triafulvene into cyclobutadiene possible in their excited states?

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00086-x ◽

1999 ◽

Vol 490 (1-3) ◽

pp. 133-144 ◽

Cited By ~ 3

Author(s):

B.S Jursic

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Excited States ◽

Energy Surface ◽

Basis Set ◽

Ab Initio Method ◽

Complete Basis ◽

Complete Basis Set

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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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Complete basis set ab initio study of potential energy surfaces of the dissociation recombination reaction HCNH++e−

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00591-0 ◽

1999 ◽

Vol 487 (3) ◽

pp. 211-220 ◽

Cited By ~ 4

Author(s):

B.S Jursic

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Basis Set ◽

Recombination Reaction ◽

Ab Initio Study ◽

Complete Basis ◽

Complete Basis Set ◽

Energy Surfaces

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Complete Basis Set ab Initio Computational Exploration of the Lowest Energy, Unimolecular, Triplet Potential Energy Surface for Triplet Oxygen Atom Assisted Acetylene Rearrangement into Vinylidene

The Journal of Physical Chemistry A ◽

10.1021/jp984670r ◽

1999 ◽

Vol 103 (29) ◽

pp. 5773-5783 ◽

Cited By ~ 6

Author(s):

Branko S. Jursic

Keyword(s):

Oxygen Atom ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Computational Exploration

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Corrigendum to “Potential energy surface for H2Si2 isomers explored with complete basis set ab initio method” [J. Mol. Struct. (Theochem) 459 (1999) 221–228]

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00584-x ◽

2001 ◽

Vol 571 (1-3) ◽

pp. 231-232 ◽

Cited By ~ 2

Author(s):

Abraham F. Jalbout ◽

Mark T. Swihart ◽

Branko S. Jursic

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Basis Set ◽

Ab Initio Method ◽

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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