Ab initio treatment of the chemical reaction precursor complex Cl(P-2)-HF. 1. Three-dimensional diabatic potential energy surfaces

A DIATOMICS-IN-MOLECULES MODEL FOR THE 1A' POTENTIAL-ENERGY SURFACES OF H2CL+

A model Hamiltonian for the 1A' states of the H2Cl+ molecule is constructed from the diatomics-in-mo...

Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V)

Alkorta, Ibon
Elguero, José
Del Bene, Janet E.

January 2019

Ab initio MP2/aug′-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(...

Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the F- + CH3CH2CI Reaction

Tajti Viktor
Czakó Gábor

January 2017

We compute benchmark structures, frequencies, and relative energies for the stationary points of the...

Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl(2P)-HF. 1. Three-Dimensional Diabatic Potential Energy Surfaces†

Anna V. Fishchuk
Paul E. S. Wormer
Ad Van Der Avoird

October 2016

The following full text is a publisher's version. For additional information about this publica...

Ab initio treatment of the chemical reaction precursor complex Cl(P-2)-HF. 2. Bound states and infrared spectrum

Fishchuk, A.V.
Groenenboom, G.C.
Avoird, A. van der

January 2006

Contains fulltext : 36120.pdf (publisher's version ) (Closed access)Bound energy l...

Ab initio treatment of the chemical reaction precursor complex Br(2P)-HCN. 1. Adiabatic and diabatic potential surfaces

Fishchuk, A.V.
Merritt, J.M.
Avoird, A. van der

January 2007

Contains fulltext : 35247.pdf (publisher's version ) (Open Access)The three adiaba...

Ab initio computed diabatic potential energy surfaces of OH-HCl

Wormer, P.E.S.
Klos, J.
Groenenboom, G.C.
Avoird, A. van der

January 2005

Contains fulltext : 33312.pdf (publisher's version ) (Open Access

A global ab initio potential energy surface for F+H-2 -> HF+H

Xu, CX
Xie, DQ
Zhang, DH

April 2006

A global three dimensional potential energy surface for the F+H-2 -> HF+H reaction has been develope...

Theoretical study of the He-HF+ complex. I. The two asymptotically degenerate ground state potential energy surfaces.

Lotrich, VF
Wormer, P.E.S.
Avoird, A. van der

January 2004

Contains fulltext : 60244.pdf (publisher's version ) (Open Access)Two three-dimens...

Computing a three-dimensional electronic energy manifold for the LiH plus H (sic) Li + H-2 chemical reaction

M., Wernli
D., Caruso
Bodo, Enrico
Gianturco, Francesco Antonio

January 2009

We present a new three-dimensional potential energy surface (PES) for the electronic ground state of...

THEORETICAL STUDY ON THE $H_{2}$+ Cl $\rightarrow$ HCl + H POTENTIAL ENERGY SURFACE

Naleway, Conrad A.
Wagner, Albert F.
Hillier, Ian H.

January 1975

Author Institution: Argonne National Laboratory; Department of Chemistry, University of ManchesterTh...

Ab initio potential energy surfaces of Ar-H2O and Ar-D2O

Bulski, M.
Wormer, P.E.S.
Avoird, A. van der

January 1991

Contains fulltext : 6874.pdf (publisher's version ) (Open Access

Bound states of the Cl(P-2)-HCl van der waals complex from coupled ab initio potential energy surfaces

Zeimen, W.B.
Klos, J.
Groenenboom, G.C.
Avoird, A. van der

January 2003

Contains fulltext : 13884.pdf (publisher's version ) (Closed access

Chemical Physics Letters

Maniero, Angelo M.
Acioli, Paulo H.
Silva, Geraldo Magela e
Gargano, Ricardo

January 2012

Trabalho completo: acesso restrito, p.123–126We present a new accurate potential energy surface (PES...

Theoretical Calculations of a New Potential Energy Surface for the H + Li2 Reaction

Maniero, Angelo M.
Acioli, Paulo H.
Magela e Silva, Geraldo
Gargano, Ricardo

January 2010

We present a new accurate potential energy surface (PES) for the ground state H + Li2 reaction from ...

A DIATOMICS-IN-MOLECULES MODEL FOR THE 1A' POTENTIAL-ENERGY SURFACES OF H2CL+

A model Hamiltonian for the 1A' states of the H2Cl+ molecule is constructed from the diatomics-in-mo...

Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V)

Alkorta, Ibon
Elguero, José
Del Bene, Janet E.

January 2019

Ab initio MP2/aug′-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(...

Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the F- + CH3CH2CI Reaction

Tajti Viktor
Czakó Gábor

January 2017

We compute benchmark structures, frequencies, and relative energies for the stationary points of the...

Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl(2P)-HF. 1. Three-Dimensional Diabatic Potential Energy Surfaces†

Anna V. Fishchuk
Paul E. S. Wormer
Ad Van Der Avoird

October 2016

The following full text is a publisher's version. For additional information about this publica...

Ab initio treatment of the chemical reaction precursor complex Cl(P-2)-HF. 2. Bound states and infrared spectrum

Fishchuk, A.V.
Groenenboom, G.C.
Avoird, A. van der

January 2006

Contains fulltext : 36120.pdf (publisher's version ) (Closed access)Bound energy l...

Ab initio treatment of the chemical reaction precursor complex Br(2P)-HCN. 1. Adiabatic and diabatic potential surfaces

Fishchuk, A.V.
Merritt, J.M.
Avoird, A. van der

January 2007

Contains fulltext : 35247.pdf (publisher's version ) (Open Access)The three adiaba...

Ab initio computed diabatic potential energy surfaces of OH-HCl

Wormer, P.E.S.
Klos, J.
Groenenboom, G.C.
Avoird, A. van der

January 2005

Contains fulltext : 33312.pdf (publisher's version ) (Open Access

A global ab initio potential energy surface for F+H-2 -> HF+H

Xu, CX
Xie, DQ
Zhang, DH

April 2006

A global three dimensional potential energy surface for the F+H-2 -> HF+H reaction has been develope...

Theoretical study of the He-HF+ complex. I. The two asymptotically degenerate ground state potential energy surfaces.

Lotrich, VF
Wormer, P.E.S.
Avoird, A. van der

January 2004

Contains fulltext : 60244.pdf (publisher's version ) (Open Access)Two three-dimens...

Computing a three-dimensional electronic energy manifold for the LiH plus H (sic) Li + H-2 chemical reaction

M., Wernli
D., Caruso
Bodo, Enrico
Gianturco, Francesco Antonio

January 2009

We present a new three-dimensional potential energy surface (PES) for the electronic ground state of...

THEORETICAL STUDY ON THE $H_{2}$+ Cl $\rightarrow$ HCl + H POTENTIAL ENERGY SURFACE

Naleway, Conrad A.
Wagner, Albert F.
Hillier, Ian H.

January 1975

Author Institution: Argonne National Laboratory; Department of Chemistry, University of ManchesterTh...

Ab initio potential energy surfaces of Ar-H2O and Ar-D2O

Bulski, M.
Wormer, P.E.S.
Avoird, A. van der

January 1991

Contains fulltext : 6874.pdf (publisher's version ) (Open Access

Bound states of the Cl(P-2)-HCl van der waals complex from coupled ab initio potential energy surfaces

Zeimen, W.B.
Klos, J.
Groenenboom, G.C.
Avoird, A. van der

January 2003

Contains fulltext : 13884.pdf (publisher's version ) (Closed access

Chemical Physics Letters

Maniero, Angelo M.
Acioli, Paulo H.
Silva, Geraldo Magela e
Gargano, Ricardo

January 2012

Trabalho completo: acesso restrito, p.123–126We present a new accurate potential energy surface (PES...

Theoretical Calculations of a New Potential Energy Surface for the H + Li2 Reaction

Maniero, Angelo M.
Acioli, Paulo H.
Magela e Silva, Geraldo
Gargano, Ricardo

January 2010

We present a new accurate potential energy surface (PES) for the ground state H + Li2 reaction from ...

A DIATOMICS-IN-MOLECULES MODEL FOR THE 1A' POTENTIAL-ENERGY SURFACES OF H2CL+

A model Hamiltonian for the 1A' states of the H2Cl+ molecule is constructed from the diatomics-in-mo...

Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V)

Alkorta, Ibon
Elguero, José
Del Bene, Janet E.

January 2019

Ab initio MP2/aug′-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(...

Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the F- + CH3CH2CI Reaction

Tajti Viktor
Czakó Gábor

January 2017

We compute benchmark structures, frequencies, and relative energies for the stationary points of the...

Ab initio treatment of the chemical reaction precursor complex Cl(P-2)-HF. 1. Three-dimensional diabatic potential energy surfaces

Abstract

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Ab initio treatment of the chemical reaction precursor complex Cl(P-2)-HF. 1. Three-dimensional diabatic potential energy surfaces

Abstract

Extracted data

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