Relativistic effects in ab initio effective core potentials for molecular calculations. Applications to the uranium atom

Luis R. Kahn; P. Jeffrey Hay; Robert D. Cowan

doi:10.1063/1.436009

Relativistic effects in ab initio effective core potentials for molecular calculations. Applications to the uranium atom

The Journal of Chemical Physics ◽

10.1063/1.436009 ◽

1978 ◽

Vol 68 (5) ◽

pp. 2386-2397 ◽

Cited By ~ 105

Author(s):

Luis R. Kahn ◽

P. Jeffrey Hay ◽

Robert D. Cowan

Keyword(s):

Ab Initio ◽

Uranium Atom ◽

Relativistic Effects ◽

Molecular Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects.: III. Ground state Au2 calculations

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0024 ◽

1993 ◽

pp. 136-140

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer ◽

A. D. McLean

Keyword(s):

Ab Initio ◽

Ground State ◽

Relativistic Effects ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects. IV. Potential energy curves for the ground and several excited states of Au2

The Journal of Chemical Physics ◽

10.1063/1.437189 ◽

1979 ◽

Vol 70 (1) ◽

pp. 293 ◽

Cited By ~ 63

Author(s):

Walter C. Ermler ◽

Yoon S. Lee ◽

Kenneth S. Pitzer

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Excited States ◽

Relativistic Effects ◽

Potential Energy Curves ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

10.2172/5274489 ◽

1977 ◽

Author(s):

Y.S. Lee

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Relativistic Effects ◽

Electronic Structure Calculations ◽

Atoms And Molecules ◽

Heavy Atoms ◽

Structure Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects.: I. Formalism and applications to the Xe and Au atoms

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0022 ◽

1993 ◽

pp. 112-127 ◽

Cited By ~ 1

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer

Keyword(s):

Ab Initio ◽

Relativistic Effects ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

The Journal of Chemical Physics ◽

10.1063/1.439881 ◽

1980 ◽

Vol 73 (1) ◽

pp. 360-366 ◽

Cited By ~ 62

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer

Keyword(s):

Ab Initio ◽

Relativistic Effects ◽

Scf Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects.: II. Potential energy curves for Xe2, ${\rm Xe}^+_2$, and Xe*2

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0023 ◽

1993 ◽

pp. 128-135

Author(s):

Walter C. Ermler ◽

Yoon S. Lee ◽

Kenneth S. Pitzer ◽

Nicholas W. Winter

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Relativistic Effects ◽

Potential Energy Curves ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects.: V. SCF calculations with ω–ω coupling including results for Au2+, TIH, PbS, and PbSe

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0028 ◽

1993 ◽

pp. 159-165 ◽

Cited By ~ 2

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer

Keyword(s):

Ab Initio ◽

Relativistic Effects ◽

Scf Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe∗2

The Journal of Chemical Physics ◽

10.1063/1.436650 ◽

1978 ◽

Vol 69 (3) ◽

pp. 976 ◽

Cited By ~ 131

Author(s):

Walter C. Ermler ◽

Yoon S. Lee ◽

Kenneth S. Pitzer ◽

Nicholas W. Winter

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Relativistic Effects ◽

Potential Energy Curves ◽

Effective Core Potentials

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Improved ab initio effective core potentials for molecular calculations

World Scientific Series in 20th Century Chemistry - Molecular Structure and Statistical Thermodynamics ◽

10.1142/9789812795960_0026 ◽

1993 ◽

pp. 147-152

Author(s):

Phillip A. Christiansen ◽

Yoon S. Lee ◽

Kenneth S. Pitzer

Keyword(s):

Ab Initio ◽

Molecular Calculations ◽

Effective Core Potentials

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Ab initio effective core potentials including relativistic effects. III. Ground state Au2 calculations

The Journal of Chemical Physics ◽

10.1063/1.437188 ◽

1979 ◽

Vol 70 (1) ◽

pp. 288 ◽

Cited By ~ 53

Author(s):

Yoon S. Lee ◽

Walter C. Ermler ◽

Kenneth S. Pitzer ◽

A. D. McLean

Keyword(s):

Ab Initio ◽

Ground State ◽

Relativistic Effects ◽

Effective Core Potentials

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