Ab initio effective spin‐orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO

Walter J. Stevens; Morris Krauss

doi:10.1063/1.443428

Ab initio effective spin‐orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO

The Journal of Chemical Physics ◽

10.1063/1.443428 ◽

1982 ◽

Vol 76 (7) ◽

pp. 3834-3836 ◽

Cited By ~ 24

Author(s):

Walter J. Stevens ◽

Morris Krauss

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Spin Orbit ◽

Effective Spin ◽

Structure Calculations

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AB initio effective spin—orbit operators for use in atomic and molecular structure calculations. Results for carbon and silicon

Chemical Physics Letters ◽

10.1016/0009-2614(82)80214-5 ◽

1982 ◽

Vol 86 (3) ◽

pp. 320-324 ◽

Cited By ~ 27

Author(s):

Walter J. Stevens ◽

Morris Krauss

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Spin Orbit ◽

Effective Spin ◽

Structure Calculations

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Relativistic ab initio molecular structure calculations including configuration interaction with application to six states of TlH

The Journal of Chemical Physics ◽

10.1063/1.442857 ◽

1982 ◽

Vol 76 (10) ◽

pp. 5087-5092 ◽

Cited By ~ 120

Author(s):

Phillip A. Christiansen ◽

K. Balasubramanian ◽

Kenneth S. Pitzer

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Configuration Interaction ◽

Structure Calculations

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Relativistic ab initio molecular structure calculations including configuration interaction with application to six states of TIH

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

10.1142/9789812795960_0033 ◽

1993 ◽

pp. 181-186

Author(s):

Phillip A. Christiansen ◽

K. Balasubramanian ◽

Kenneth S. Pitzer

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Configuration Interaction ◽

Structure Calculations

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Accelerating Ab Initio Nucleon Structure Calculations with All-Mode-Averaging on Gordon

Proceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment - XSEDE '14 ◽

10.1145/2616498.2616516 ◽

2014 ◽

Author(s):

Meifeng Lin ◽

Yasumichi Aoki ◽

Thomas Blum ◽

Taku Izubuchi ◽

Chulwoo Jung ◽

...

Keyword(s):

Ab Initio ◽

Nucleon Structure ◽

Structure Calculations

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Ab initio study including spin–orbit coupling of the electronic band structure and magnetic properties of h-HoMnO3

Indian Journal of Physics ◽

10.1007/s12648-021-02129-7 ◽

2021 ◽

Author(s):

A. Chadli ◽

B. Lagoun ◽

L. Aissani ◽

Y. Berhail ◽

G. Manca ◽

...

Keyword(s):

Magnetic Properties ◽

Band Structure ◽

Ab Initio ◽

Electronic Band Structure ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Ab Initio Study ◽

Electronic Band

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Ab initio prediction of gas phase molecular structure of 1-chlorsilatrane

10.1063/1.47696 ◽

1995 ◽

Author(s):

Gábor I. Csonka ◽

Pál Hencsei

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Prediction

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The molecular structure of S-triazine in the gas phase determined from electron diffraction, infrared/raman data and ab initio force field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(86)80386-6 ◽

1986 ◽

Vol 147 (3-4) ◽

pp. 321-329 ◽

Cited By ~ 31

Author(s):

W. Pyckhout ◽

I. Callaerts ◽

C. Van Alsenoy ◽

H.J. Geise ◽

A. Almenningen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Force Field Calculations

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Molecular structure and intramolecular hydrogen bonding in 4,6-dinitroresorcinol and 2,5-dinitrohydroquinone from ab initio molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04859-2 ◽

1997 ◽

Vol 393 (1-3) ◽

pp. 121-126 ◽

Cited By ~ 6

Author(s):

Konstantin B. Borisenko ◽

Charles W. Bock ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Calculations ◽

Intramolecular Hydrogen

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Ab initio band structure calculations of the low-temperature phases of Ag2Se, Ag2Te and Ag3AuSe2

Journal of Physics and Chemistry of Solids ◽

10.1016/s0022-3697(01)00160-3 ◽

2002 ◽

Vol 63 (3) ◽

pp. 457-464 ◽

Cited By ~ 49

Author(s):

C.M. Fang ◽

R.A. de Groot ◽

G.A. Wiegers

Keyword(s):

Low Temperature ◽

Band Structure ◽

Ab Initio ◽

Band Structure Calculations ◽

Structure Calculations

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Effective spin-orbit coupling of impurity states in metals

Journal of Physics and Chemistry of Solids ◽

10.1016/0022-3697(69)90172-3 ◽

1969 ◽

Vol 30 (8) ◽

pp. 1957-1962 ◽

Cited By ~ 3

Author(s):

Y. Yafet

Keyword(s):

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Effective Spin ◽

Impurity States

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