Evert-jan Baerends - Academia.edu (original) (raw)

Papers by Evert-jan Baerends

Research paper thumbnail of Discurs del Sr. Evert Jan Baerends com a doctor honoris causa per la Universitat de Girona

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Research paper thumbnail of The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111)

Journal of Chemical Physics, Aug 8, 1998

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Research paper thumbnail of Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method

International Journal of Quantum Chemistry, Mar 12, 1988

... LIANGYOU FAN, LOUIS VERSLUIS, and TOM ZIEGLER Department of Chemistry, University of Calgary,... more ... LIANGYOU FAN, LOUIS VERSLUIS, and TOM ZIEGLER Department of Chemistry, University of Calgary, Calgary, Alberta, Canada EVERT JAN BAERENDS and WALTER RAVENEK ... set of linear equations A=M 1 [FTk - E~S,JC~~ = 0 T = l,M A=l The matrix elements FrA are in ...

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Research paper thumbnail of Slab versus cluster approach for chemisorption studies. CO on Cu (100)

Chemical Physics, Nov 1, 1993

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Research paper thumbnail of The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He<sub>2</sub><sup>+</sup>, (H<sub>2</sub>O)<sub>2</sub><sup>+</sup>, and (NH<sub>3</sub>)<sub>2</sub><sup>+</sup>

Journal of Physical Chemistry A, Sep 19, 2001

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Research paper thumbnail of The electronic structures of tetrahedral oxo-complexes. The nature of the “charge transfer” transitions

Chemical Physics, Aug 1, 1976

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Research paper thumbnail of DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

In this paper, the history, present status, and future of density-functional theory (DFT) is info... more In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 300 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 776 entries, the paper represents a broad snapshot of DFT, anno 2022.

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Research paper thumbnail of The Optical Properties of meso-tetraphenylporphine Diacids: Role of the Counterions and of the Molecular Distortions in the Series H4TPP(X)2 (X = Cl, Br, I)

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Research paper thumbnail of Time-dependent Dyson orbital theory

Physical Chemistry Chemical Physics, 2016

Probabilities of single ionization channels or double and multiple simultaneous ionization can be... more Probabilities of single ionization channels or double and multiple simultaneous ionization can be determined from exact master equations for time-dependent Dyson orbitals.

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Research paper thumbnail of Adsorption and diffusion on a stepped surface: atomic hydrogen on Pt(211)

The Journal of chemical physics, 2004

We present density functional theory calculations for atomic hydrogen interacting with a stepped ... more We present density functional theory calculations for atomic hydrogen interacting with a stepped surface, the Pt(211) surface. The calculations have been performed at the generalized gradient approximation level, using a slab representation of the surface. This is the state-of-the-art method for calculating the interaction of atoms or molecules with metal surfaces, nevertheless only few studies have used it to study atoms or molecules interacting with stepped surfaces, and none, to the best of our knowledge, have considered hydrogen interacting with stepped platinum surfaces. Our goal has been to initiate a systematic study of this topic. We have calculated the full three-dimensional potential energy surface (PES) for the H/Pt(211) system together with the vibrational band structure and vibrational eigenfunctions of H. A deep global minimum of the PES is found for bridge-bonded hydrogen on the step edge, in agreement with experimental results for the similar H/Pt(533) system. All th...

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Research paper thumbnail of Charge Effects on the Reactivity of Oxoiron(IV) Porphyrin Species: A DFT Analysis of Methane Hydroxylation by Polycationic Compound I and Compound II Mimics

ACS Catalysis, 2015

We analyze with DFT calculations the charge effects on the reactivity of the polycationic Compoun... more We analyze with DFT calculations the charge effects on the reactivity of the polycationic Compound I (Cpd I) and Compound II (Cpd II) mimics experimentally investigated by Bell and Groves (Bell, S. R.; Groves, J. T. J. Am. Chem. Soc. 2009, 131, 9640). Specifically, we consider the Cpd I model [(4-THPyP)•+(H2O)FeIV═O]5+ (THPyP = 5,10,15,20-tetrakis(N-hydro-4-pyridinium) porphyrinate), 1H2O, and its Cpd II counterparts [(4-THPyP)FeIV═O]4+, 2, and [(4-THPyP)(H2O)FeIV═O]4+, 2H2O. In gas phase simulations it is found that all positive charges enhance the reactivity. According to a detailed electronic structure analysis in the gas phase of the reactant complexes en route to the transition state, the positive charges stabilize the electron acceptor orbital (EAO) of the catalyst more than the electron donor orbital (EDO) of the substrate, thereby reducing the energy gap between these orbitals and, hence, the H-abstraction barrier. The effect of the peripheral charges residing on the pyridinium groups is dampened ...

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Research paper thumbnail of Slab versus cluster approach for chemisorption studies. CO on Cu (100)

Chemical Physics, 1993

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Research paper thumbnail of Electron pair density in the lowest 1Su+ and 1Sg+ states of H2

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Research paper thumbnail of Real-space representation of electron correlation in π-conjugated systems

The Journal of chemical physics, Jan 28, 2015

π-electron conjugation and aromaticity are commonly associated with delocalization and especially... more π-electron conjugation and aromaticity are commonly associated with delocalization and especially high mobility of the π electrons. We investigate if also the electron correlation (pair density) exhibits signatures of the special electronic structure of conjugated systems. To that end the shape and extent of the pair density and derived quantities (exchange-correlation hole, Coulomb hole, and conditional density) are investigated for the prototype systems ethylene, hexatriene, and benzene. The answer is that the effects of π electron conjugation are hardly discernible in the real space representations of the electron correlation. We find the xc hole to be as localized (confined to atomic or diatomic regions) in conjugated systems as in small molecules. This result is relevant for density functional theory (DFT). The potential of the electron exchange-correlation hole is the largest part of vxc, the exchange-correlation Kohn-Sham potential. So the extent of the hole directly affects ...

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Research paper thumbnail of Ground State of the (H2O)2+ Radical Cation:  DFT versus Post-Hartree−Fock Methods

The Journal of Physical Chemistry A, 1999

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Research paper thumbnail of Exact Exchange-Correlation Treatment of DissociatedH2in Density Functional Theory

Physical Review Letters, 2001

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Research paper thumbnail of Bonding in the ground state and excited states of copper-alkene complexes

Journal of Organometallic Chemistry, 1987

... is usually described in a qualitative fashion in terms of the DewarChattDuncanson model [1]. ... more ... is usually described in a qualitative fashion in terms of the DewarChattDuncanson model [1]. in which there are two synergic alkenemetal bonding interactions: ligandtometal odona tion (Fig. ... 713 00601 (1,1 324 18 12 2 93 98 97 84 93 2 7,, i4 6a 3h, 3h1 11)2 a 70 are don h)i ...

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Research paper thumbnail of Electron pair density in the lowest1Σu+ and1Σg+ states of H2

The Journal of Chemical Physics, 2011

We demonstrate and advocate the use of observable quantities derived from the two-electron reduce... more We demonstrate and advocate the use of observable quantities derived from the two-electron reduced density matrix - pair densities, conditional densities, and exchange-correlation holes--as signatures of the type of electron correlation in a chemical bond. The prototype cases of the lowest (1)Σ(u)(+) and (1)Σ(g)(+) states of H(2), which exhibit large variation in types of bonding, ranging from strongly ionic to covalent, are discussed. Both the excited (1)Σ(g)(+) and (1)Σ(u)(+) states have been interpreted as essentially consisting of (natural) orbital configurations with an inner electron in a contracted 1sσ(g) orbital and an outer electron in a diffuse (united atom type, Rydberg) orbital. We show that nevertheless totally different correlation behavior is encountered in various states when comparing them at a common internuclear distance. Also when following one state along the internuclear distance coordinate, strong variation in correlation behavior is observed, as expected. Switches between ionic to covalent character of a state occur till very large distances (40 bohrs for states approaching the 1s3[script-l] asymptotic limit, and 282 bohrs for states approaching the 1s4[script-l] limit).

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Research paper thumbnail of Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory

The Journal of Chemical Physics, 2003

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Research paper thumbnail of The d0, d1 and d2 Configurations in Known and Unknown Tetrathiometal Compounds MS4n- (M = Mo, Tc, Ru; W, Re, Os). A Quantum Chemical Study

Inorganic Chemistry, 1999

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Research paper thumbnail of Discurs del Sr. Evert Jan Baerends com a doctor honoris causa per la Universitat de Girona

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Research paper thumbnail of The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111)

Journal of Chemical Physics, Aug 8, 1998

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Research paper thumbnail of Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method

International Journal of Quantum Chemistry, Mar 12, 1988

... LIANGYOU FAN, LOUIS VERSLUIS, and TOM ZIEGLER Department of Chemistry, University of Calgary,... more ... LIANGYOU FAN, LOUIS VERSLUIS, and TOM ZIEGLER Department of Chemistry, University of Calgary, Calgary, Alberta, Canada EVERT JAN BAERENDS and WALTER RAVENEK ... set of linear equations A=M 1 [FTk - E~S,JC~~ = 0 T = l,M A=l The matrix elements FrA are in ...

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Research paper thumbnail of Slab versus cluster approach for chemisorption studies. CO on Cu (100)

Chemical Physics, Nov 1, 1993

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Research paper thumbnail of The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He<sub>2</sub><sup>+</sup>, (H<sub>2</sub>O)<sub>2</sub><sup>+</sup>, and (NH<sub>3</sub>)<sub>2</sub><sup>+</sup>

Journal of Physical Chemistry A, Sep 19, 2001

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Research paper thumbnail of The electronic structures of tetrahedral oxo-complexes. The nature of the “charge transfer” transitions

Chemical Physics, Aug 1, 1976

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Research paper thumbnail of DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

In this paper, the history, present status, and future of density-functional theory (DFT) is info... more In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 300 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 776 entries, the paper represents a broad snapshot of DFT, anno 2022.

Bookmarks Related papers MentionsView impact

Research paper thumbnail of The Optical Properties of meso-tetraphenylporphine Diacids: Role of the Counterions and of the Molecular Distortions in the Series H4TPP(X)2 (X = Cl, Br, I)

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Time-dependent Dyson orbital theory

Physical Chemistry Chemical Physics, 2016

Probabilities of single ionization channels or double and multiple simultaneous ionization can be... more Probabilities of single ionization channels or double and multiple simultaneous ionization can be determined from exact master equations for time-dependent Dyson orbitals.

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Adsorption and diffusion on a stepped surface: atomic hydrogen on Pt(211)

The Journal of chemical physics, 2004

We present density functional theory calculations for atomic hydrogen interacting with a stepped ... more We present density functional theory calculations for atomic hydrogen interacting with a stepped surface, the Pt(211) surface. The calculations have been performed at the generalized gradient approximation level, using a slab representation of the surface. This is the state-of-the-art method for calculating the interaction of atoms or molecules with metal surfaces, nevertheless only few studies have used it to study atoms or molecules interacting with stepped surfaces, and none, to the best of our knowledge, have considered hydrogen interacting with stepped platinum surfaces. Our goal has been to initiate a systematic study of this topic. We have calculated the full three-dimensional potential energy surface (PES) for the H/Pt(211) system together with the vibrational band structure and vibrational eigenfunctions of H. A deep global minimum of the PES is found for bridge-bonded hydrogen on the step edge, in agreement with experimental results for the similar H/Pt(533) system. All th...

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Charge Effects on the Reactivity of Oxoiron(IV) Porphyrin Species: A DFT Analysis of Methane Hydroxylation by Polycationic Compound I and Compound II Mimics

ACS Catalysis, 2015

We analyze with DFT calculations the charge effects on the reactivity of the polycationic Compoun... more We analyze with DFT calculations the charge effects on the reactivity of the polycationic Compound I (Cpd I) and Compound II (Cpd II) mimics experimentally investigated by Bell and Groves (Bell, S. R.; Groves, J. T. J. Am. Chem. Soc. 2009, 131, 9640). Specifically, we consider the Cpd I model [(4-THPyP)•+(H2O)FeIV═O]5+ (THPyP = 5,10,15,20-tetrakis(N-hydro-4-pyridinium) porphyrinate), 1H2O, and its Cpd II counterparts [(4-THPyP)FeIV═O]4+, 2, and [(4-THPyP)(H2O)FeIV═O]4+, 2H2O. In gas phase simulations it is found that all positive charges enhance the reactivity. According to a detailed electronic structure analysis in the gas phase of the reactant complexes en route to the transition state, the positive charges stabilize the electron acceptor orbital (EAO) of the catalyst more than the electron donor orbital (EDO) of the substrate, thereby reducing the energy gap between these orbitals and, hence, the H-abstraction barrier. The effect of the peripheral charges residing on the pyridinium groups is dampened ...

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Research paper thumbnail of Slab versus cluster approach for chemisorption studies. CO on Cu (100)

Chemical Physics, 1993

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Research paper thumbnail of Electron pair density in the lowest 1Su+ and 1Sg+ states of H2

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Real-space representation of electron correlation in π-conjugated systems

The Journal of chemical physics, Jan 28, 2015

π-electron conjugation and aromaticity are commonly associated with delocalization and especially... more π-electron conjugation and aromaticity are commonly associated with delocalization and especially high mobility of the π electrons. We investigate if also the electron correlation (pair density) exhibits signatures of the special electronic structure of conjugated systems. To that end the shape and extent of the pair density and derived quantities (exchange-correlation hole, Coulomb hole, and conditional density) are investigated for the prototype systems ethylene, hexatriene, and benzene. The answer is that the effects of π electron conjugation are hardly discernible in the real space representations of the electron correlation. We find the xc hole to be as localized (confined to atomic or diatomic regions) in conjugated systems as in small molecules. This result is relevant for density functional theory (DFT). The potential of the electron exchange-correlation hole is the largest part of vxc, the exchange-correlation Kohn-Sham potential. So the extent of the hole directly affects ...

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Research paper thumbnail of Ground State of the (H2O)2+ Radical Cation:  DFT versus Post-Hartree−Fock Methods

The Journal of Physical Chemistry A, 1999

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Exact Exchange-Correlation Treatment of DissociatedH2in Density Functional Theory

Physical Review Letters, 2001

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Bonding in the ground state and excited states of copper-alkene complexes

Journal of Organometallic Chemistry, 1987

... is usually described in a qualitative fashion in terms of the DewarChattDuncanson model [1]. ... more ... is usually described in a qualitative fashion in terms of the DewarChattDuncanson model [1]. in which there are two synergic alkenemetal bonding interactions: ligandtometal odona tion (Fig. ... 713 00601 (1,1 324 18 12 2 93 98 97 84 93 2 7,, i4 6a 3h, 3h1 11)2 a 70 are don h)i ...

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Electron pair density in the lowest1Σu+ and1Σg+ states of H2

The Journal of Chemical Physics, 2011

We demonstrate and advocate the use of observable quantities derived from the two-electron reduce... more We demonstrate and advocate the use of observable quantities derived from the two-electron reduced density matrix - pair densities, conditional densities, and exchange-correlation holes--as signatures of the type of electron correlation in a chemical bond. The prototype cases of the lowest (1)Σ(u)(+) and (1)Σ(g)(+) states of H(2), which exhibit large variation in types of bonding, ranging from strongly ionic to covalent, are discussed. Both the excited (1)Σ(g)(+) and (1)Σ(u)(+) states have been interpreted as essentially consisting of (natural) orbital configurations with an inner electron in a contracted 1sσ(g) orbital and an outer electron in a diffuse (united atom type, Rydberg) orbital. We show that nevertheless totally different correlation behavior is encountered in various states when comparing them at a common internuclear distance. Also when following one state along the internuclear distance coordinate, strong variation in correlation behavior is observed, as expected. Switches between ionic to covalent character of a state occur till very large distances (40 bohrs for states approaching the 1s3[script-l] asymptotic limit, and 282 bohrs for states approaching the 1s4[script-l] limit).

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory

The Journal of Chemical Physics, 2003

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Research paper thumbnail of The d0, d1 and d2 Configurations in Known and Unknown Tetrathiometal Compounds MS4n- (M = Mo, Tc, Ru; W, Re, Os). A Quantum Chemical Study

Inorganic Chemistry, 1999

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