Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules

Mutasem Omar Sinnokrot; C. David Sherrill

doi:10.1063/1.1386412

Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.1386412 ◽

2001 ◽

Vol 115 (6) ◽

pp. 2439-2448 ◽

Cited By ~ 26

Author(s):

Mutasem Omar Sinnokrot ◽

C. David Sherrill

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Diatomic Molecules ◽

Spectroscopic Constants ◽

Functional Theory

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Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.20330 ◽

2005 ◽

Vol 27 (2) ◽

pp. 163-173 ◽

Cited By ~ 11

Author(s):

Chantal T. Falzon ◽

Delano P. Chong ◽

Feng Wang

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Diatomic Molecules ◽

Time Dependent ◽

Spectroscopic Constants ◽

Functional Theory ◽

Dependent Density

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Spectroscopic constants of MH and M2 (M=Tl, E113, Bi, E115): Direct comparisons of four- and two-component approaches in the framework of relativistic density functional theory

The Journal of Chemical Physics ◽

10.1063/1.1446026 ◽

2002 ◽

Vol 116 (9) ◽

pp. 3626-3634 ◽

Cited By ~ 53

Author(s):

Wenjian Liu ◽

Christoph van Wüllen ◽

Fan Wang ◽

Lemin Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Constants ◽

Functional Theory ◽

Two Component

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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 ◽

Cited By ~ 2

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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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 ◽

Cited By ~ 14

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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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 ◽

Cited By ~ 14

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 ◽

Field Shift

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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 ◽

Cited By ~ 7

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 ◽

Hartree Fock

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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 ◽

Cited By ~ 17

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 ◽

Cited By ~ 13

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 ◽

High Level ◽

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) ◽

Cited By ~ 13

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 ◽

Cited By ~ 4

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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