Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compounds

The Journal of Chemical Physics ◽

10.1063/1.4768870 ◽

2012 ◽

Vol 137 (22) ◽

pp. 224304 ◽

Author(s):

Corentin Boilleau ◽

Nicolas Suaud ◽

Nathalie Guihéry

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Spin Crossover ◽

Structural Parameters ◽

Ab Initio Study ◽

Model Compounds ◽

Energy Surfaces

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The spin-forbidden reaction CH( 2 ∏) + N 2 → HCN + N( 4 S) revisited I. Ab initio study of the potential energy surfaces

Theoretical Chemistry Accounts ◽

10.1007/s002140050482 ◽

1999 ◽

Vol 102 (1-6) ◽

pp. 127-133 ◽

Author(s):

Qiang Cui ◽

Keiji Morokuma

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Ab Initio Study ◽

Energy Surfaces

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Ab Initio Study of the Potential Energy Surfaces for the Reaction C + CH → C2+ H

The Journal of Physical Chemistry A ◽

10.1021/jp9726596 ◽

1998 ◽

Vol 102 (11) ◽

pp. 2009-2015 ◽

Author(s):

M. Boggio-Pasqua ◽

Ph. Halvick ◽

M.-T. Rayez ◽

J.-C. Rayez ◽

J.-M. Robbe

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Ab Initio Study ◽

Energy Surfaces

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The lowest doublet and quartet potential energy surfaces involved in the N(4S)+O2 reaction. I. Ab initio study of the Cs-symmetry (2A′, 4A′) abstraction and insertion mechanisms

The Journal of Chemical Physics ◽

10.1063/1.1381012 ◽

2001 ◽

Vol 115 (3) ◽

pp. 1287-1297 ◽

Author(s):

R. Sayós ◽

Carolina Oliva ◽

Miguel González

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Ab Initio Study ◽

Energy Surfaces

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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 ◽

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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An ab initio study of anharmonic potential energy surfaces for bound water molecules

Chemical Physics Letters ◽

10.1016/0009-2614(88)87479-7 ◽

1988 ◽

Vol 146 (5) ◽

pp. 459-464 ◽

Author(s):

Kersti Hermansson ◽

Jan Lindgren

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Bound Water ◽

Water Molecules ◽

Ab Initio Study ◽

Anharmonic Potential ◽

Energy Surfaces

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Is Phosphorus Able To Form Double Bonds with Arsenic, Antimony, or Bismuth? An ab Initio Study of the PXH2 Potential Energy Surfaces

The Journal of Physical Chemistry ◽

10.1021/j100018a011 ◽

1995 ◽

Vol 99 (18) ◽

pp. 6819-6827 ◽

Author(s):

Loic Mahe ◽

Jean-Claude Barthelat

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Ab Initio Study ◽

Double Bonds ◽

Energy Surfaces

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Ab initio study of the potential energy surfaces for the valence and Rydberg doublet electronic states of HNF

Chemical Physics ◽

10.1016/s0301-0104(97)00221-8 ◽

1997 ◽

Vol 223 (2-3) ◽

pp. 119-129 ◽

Author(s):

Wei-Hai Fang ◽

M. Peric ◽

S.D. Peyerimhoff

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Electronic States ◽

Ab Initio Study ◽

Energy Surfaces

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Potential Energy Surfaces of an Adenine−Thymine Base Pair and Its Methylated Analogue in the Presence of One and Two Water Molecules: Molecular Mechanics and Correlated Ab Initio Study

The Journal of Physical Chemistry B ◽

10.1021/jp045970d ◽

2005 ◽

Vol 109 (24) ◽

pp. 12206-12213 ◽

Author(s):

Martin Kabeláč ◽

Lucie Zendlová ◽

David Řeha ◽

Pavel Hobza

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Mechanics ◽

Base Pair ◽

Potential Energy Surfaces ◽

Water Molecules ◽

Ab Initio Study ◽

Energy Surfaces ◽

Adenine Thymine

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Energetics of proton transfer in liquid water. I. Ab initio study for origin of many-body interaction and potential energy surfaces

Chemical Physics ◽

10.1016/0301-0104(93)e0424-t ◽

1994 ◽

Vol 180 (2-3) ◽

pp. 239-269 ◽

Author(s):

Tamiki Komatsuzaki ◽

Iwao Ohmine

Keyword(s):

Potential Energy ◽

Proton Transfer ◽

Ab Initio ◽

Liquid Water ◽

Potential Energy Surfaces ◽

Ab Initio Study ◽

Many Body ◽

Body Interaction ◽

Energy Surfaces

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Reactions C2H2 + OH and C2 + H2O: Ab initio study of the potential energy surfaces

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793116010012 ◽

2016 ◽

Vol 10 (1) ◽

pp. 143-152

Author(s):

S. O. Adamson

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Ab Initio Study ◽

Energy Surfaces

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