Electron Densities of Homonuclear Diatomic Molecules As Calculated from Density Functional Theory

The Journal of Physical Chemistry ◽

10.1021/jp951023g ◽

1996 ◽

Vol 100 (13) ◽

pp. 5274-5280 ◽

Author(s):

Jian Wang ◽

Leif A. Eriksson ◽

Benny G. Johnson ◽

Russell J. Boyd

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Diatomic Molecules ◽

Electron Densities ◽

Functional Theory ◽

Homonuclear Diatomic Molecules

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Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00562 ◽

2017 ◽

Vol 13 (9) ◽

pp. 3961-3963 ◽

Author(s):

István Mayer ◽

Imre Pápai ◽

Imre Bakó ◽

Ágnes Nagy

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Finite Basis ◽

Conceptual Problem ◽

Electron Densities ◽

Functional Theory

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Frequency-dependent polarizabilities of diatomic molecules: Density functional theory and ab initio methods compared with quantum-defect Green function technique

Chemical Physics Letters ◽

10.1016/j.cplett.2018.09.005 ◽

2018 ◽

Vol 711 ◽

pp. 42-47 ◽

Author(s):

Aleksei S. Kornev ◽

Kirill I. Suvorov ◽

Vladislav E. Chernov ◽

Boris A. Zon

Keyword(s):

Density Functional Theory ◽

Green Function ◽

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Quantum Defect ◽

Function Technique ◽

Ab Initio Methods ◽

Functional Theory ◽

Frequency Dependent

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Accurate Calculation of CBED Patterns for 4D STEM Using Electron Densities Calculated by Density Functional Theory.

Microscopy and Microanalysis ◽

10.1017/s1431927618001071 ◽

2018 ◽

Vol 24 (S1) ◽

pp. 116-117

Author(s):

Mark P. Oxley ◽

Axiel Yael Birenbaum ◽

Tribhuwan Pandey ◽

Valentino R. Cooper ◽

Miaofang Chi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Calculation ◽

Electron Densities ◽

Functional Theory

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Differential virial theorem in density-functional theory in terms of the Pauli potential for spherically symmetric electron densities: Illustrative example for the family of Be-like atomic ions

Physical Review A ◽

10.1103/physreva.78.044501 ◽

2008 ◽

Vol 78 (4) ◽

Author(s):

N. H. March ◽

Á. Nagy

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Virial Theorem ◽

Spherically Symmetric ◽

Electron Densities ◽

Functional Theory ◽

Atomic Ions ◽

Pauli Potential ◽

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The calculation of field shift effects in the rotational spectra of heavy metal-containing diatomic molecules using density functional theory: comparison with experiment for the Tl-halides and Pb-chalcogenides

Chemical Physics ◽

10.1016/j.chemphys.2003.11.027 ◽

2004 ◽

Vol 298 (1-3) ◽

pp. 205-212 ◽

Author(s):

Stephen A Cooke ◽

Michael C.L Gerry ◽

Delano P Chong

Keyword(s):

Density Functional Theory ◽

Heavy Metal ◽

Density Functional ◽

Diatomic Molecules ◽

Functional Theory ◽

Rotational Spectra ◽

Comparison With Experiment ◽

Theory Comparison ◽

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A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.05.018 ◽

2008 ◽

Vol 863 (1-3) ◽

pp. 79-83 ◽

Author(s):

Mâamar Rekhis ◽

Ourida Ouamerali ◽

Laurent Joubert ◽

Vincent Tognetti ◽

Carlo Adamo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Diatomic Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

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A theoretical study of rare-gas diatomic molecules with the generalized-gradient approximation to density functional theory

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)69:4<619::aid-qua20>3.0.co;2-t ◽

1998 ◽

Vol 69 (4) ◽

pp. 619-627 ◽

Author(s):

David C. Patton ◽

Mark R. Pederson

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Diatomic Molecules ◽

Rare Gas ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation

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High level of ab initio and hybrid density functional theory study of electron affinities for some multi-spin diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00196-1 ◽

1998 ◽

Vol 453 (1-3) ◽

pp. 149-152 ◽

Author(s):

Branko S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Hybrid Density Functional Theory ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

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Comparative study of strong-field ionization in laser-irradiatedF2and other diatomic molecules: Density-functional-theory-based molecular strong-field approximation

Physical Review A ◽

10.1103/physreva.79.023415 ◽

2009 ◽

Vol 79 (2) ◽

Author(s):

Vladimir I. Usachenko ◽

Pavel E. Pyak ◽

Vyacheslav V. Kim

Keyword(s):

Density Functional Theory ◽

Comparative Study ◽

Density Functional ◽

Strong Field ◽

Diatomic Molecules ◽

Field Approximation ◽

Field Ionization ◽

Functional Theory ◽

Strong Field Ionization

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Density functional theory of asymptotic form of electron density in heteronuclear diatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.445968 ◽

1983 ◽

Vol 79 (4) ◽

pp. 1903-1905 ◽

Author(s):

J. A. Alonso ◽

N. H. March

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Asymptotic Form ◽

Diatomic Molecules ◽

Functional Theory

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