A spin-orbit interaction enhanced INDO/S-CI technique: applications to main group and transition metal heteronuclear diatomic molecules

1989 ◽  
Vol 160 (2) ◽  
pp. 168-174 ◽  
Author(s):  
Manfred Kotzian ◽  
Notker Rösch ◽  
Russell M. Pitzer ◽  
Michael C. Zerner
2019 ◽  
Vol 99 (24) ◽  
Author(s):  
T. Wakamura ◽  
F. Reale ◽  
P. Palczynski ◽  
M. Q. Zhao ◽  
A. T. C. Johnson ◽  
...  

1958 ◽  
Vol 36 (3) ◽  
pp. 309-328 ◽  
Author(s):  
I. Kovács

The purpose of the present paper is to give further details of an investigation of the spin–orbit interaction in diatomic molecules. The first part of the paper deals with perturbations between states of odd multiplicity in a two-electron system. With the aid of the matrix elements which have been obtained, a comparison of the perturbations in the various components of a given state and in some cases a comparison of perturbations in two different states is possible. Also for certain cases it has been possible to establish relationships between the matrix elements which give the magnitude of the perturbations and experimentally measurable molecular constants of the perturbed states.


Carbon ◽  
2020 ◽  
Vol 164 ◽  
pp. 244-250 ◽  
Author(s):  
Kaijian Xing ◽  
Daniel L. Creedon ◽  
Steve A. Yianni ◽  
Golrokh Akhgar ◽  
Lei Zhang ◽  
...  

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