Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

Shiro Koseki; Nikita Matsunaga; Toshio Asada; Michael W. Schmidt; Mark S. Gordon

doi:10.1021/acs.jpca.8b09218

Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b09218 ◽

2019 ◽

Vol 123 (12) ◽

pp. 2325-2339 ◽

Cited By ~ 3

Author(s):

Shiro Koseki ◽

Nikita Matsunaga ◽

Toshio Asada ◽

Michael W. Schmidt ◽

Mark S. Gordon

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Transition Elements ◽

Model Core Potentials ◽

Effective Core Potentials

Accurate calculation of spin-orbit coupling constants for 3datoms and ions with effective core potentials and reduced basis sets

Physical Review A ◽

10.1103/physreva.36.1978 ◽

1987 ◽

Vol 36 (5) ◽

pp. 1978-1982 ◽

Cited By ~ 15

Author(s):

E. Francisco ◽

L. Pueyo

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Basis Sets ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Accurate Calculation ◽

Reduced Basis ◽

Effective Core Potentials

1.1.6 Selected diamagnetic ionic susceptibilities, Pascal constants, and one-electron spin-orbit coupling constants

Magnetic Properties of Coordination and Organometallic Transition Metal Compounds - Landolt-Börnstein - Group II Molecules and Radicals ◽

10.1007/10201323_11 ◽

2005 ◽

pp. 27-29

Author(s):

E. König ◽

G. König

Keyword(s):

Electron Spin ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

Spin–orbit coupling constants for the 2E states of CH3O and CH3F+

The Journal of Chemical Physics ◽

10.1063/1.443228 ◽

1982 ◽

Vol 76 (5) ◽

pp. 2765-2766 ◽

Cited By ~ 9

Author(s):

David L. Cooper

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

Theoretical study of spin-orbit coupling constants for O2+ (A 2Π3/2,1/2u, v+=0–17 and a 4Π5/2,3/2,1/2,−1/2u, v+=0–25)

The Journal of Chemical Physics ◽

10.1063/1.1402170 ◽

2001 ◽

Vol 115 (16) ◽

pp. 7393-7400 ◽

Cited By ~ 8

Author(s):

D. G. Fedorov ◽

M. S. Gordon ◽

Y. Song ◽

C. Y. Ng

Keyword(s):

Theoretical Study ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

Spin-orbit coupling constants from coupled-cluster response theory

Physical Chemistry Chemical Physics ◽

10.1039/a908995k ◽

2000 ◽

Vol 2 (5) ◽

pp. 965-971 ◽

Cited By ~ 74

Author(s):

Ove Christiansen ◽

Jürgen Gauss ◽

Bernd Schimmelpfennig

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Response Theory

Spin–orbit coupling with model core potentials

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00837-0 ◽

2002 ◽

Vol 360 (3-4) ◽

pp. 223-228 ◽

Cited By ~ 12

Author(s):

Dmitri G Fedorov ◽

Mariusz Klobukowski

Keyword(s):

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Model Core Potentials

Non-empirical calculation of spin-orbit coupling constants for some linear triatomic molecules

Molecular Physics ◽

10.1080/00268977300100441 ◽

1973 ◽

Vol 25 (2) ◽

pp. 483-488 ◽

Cited By ~ 6

Author(s):

J.A. Horsley ◽

J.A. Hall

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Triatomic Molecules

Calculation of Spin–Orbit Coupling Constants and Other Radial Parameters for the Actinide Ions Using Relativistic Wavefunctions

The Journal of Chemical Physics ◽

10.1063/1.1674064 ◽

1970 ◽

Vol 53 (2) ◽

pp. 809-820 ◽

Cited By ~ 69

Author(s):

W. Burton Lewis ◽

Joseph B. Mann ◽

David A. Liberman ◽

Don T. Cromer

Keyword(s):

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Actinide Ions

Valence‐shell states of PO: An example of the variation of the spin‐orbit coupling constants with internuclear distance

The Journal of Chemical Physics ◽

10.1063/1.1680276 ◽

1973 ◽

Vol 59 (4) ◽

pp. 1914-1921 ◽

Cited By ~ 31

Author(s):

A. L. Roche ◽

H. Lefebvre‐Brion

Keyword(s):

Internuclear Distance ◽

Coupling Constants ◽

Orbit Coupling ◽

Valence Shell ◽

Spin Orbit Coupling ◽

Spin Orbit

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

The Journal of Chemical Physics ◽

10.1063/1.1321310 ◽

2000 ◽

Vol 113 (21) ◽

pp. 9410-9418 ◽

Cited By ~ 155

Author(s):

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Spin Coupling Constants ◽

Spin Spin Coupling