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

Branko S. Jursic

doi:10.1021/jp984670r

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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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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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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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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Complete basis set ab initio exploring potential energy surface for triplet oxygen reaction with ethylene

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00123-2 ◽

1999 ◽

Vol 492 (1-3) ◽

pp. 85-96 ◽

Cited By ~ 10

Author(s):

B.S. Jursic

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Oxygen Reaction

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Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00187-6 ◽

2000 ◽

Vol 496 (1-3) ◽

pp. 207-212 ◽

Cited By ~ 7

Author(s):

B.S. Jursic

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Basis Set ◽

Molecular Systems ◽

Complete Basis ◽

Complete Basis Set

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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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Potential energy surface for H2Si2 isomer explored with complete basis set ab initio method

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00303-0 ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 221-228 ◽

Cited By ~ 7

Author(s):

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 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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