Ab initio calculation of molecular hydrogen electronic states’ properties: fine structure spin–spin constants

Abstract

The aim of this work is the ab initio study of the properties of the electronically excited states of the H₂ molecule for progressively higher states. Computations are performed using the recent DYCI code developed by Mitrushenkov. The DYCI code allows the very accurate calculation of the energies of molecular electronic excited states and of their properties such as transition moments, fine structure constants (spin–orbit and spin–spin), non-adiabatic coupling matrix elements. Fine structure spin–spin constants for Rydberg series np³Π _u (n = 2,3,4), nd³Π _g (n = 3,4,5), nd³Δ _g (n = 3,4) and for the first three

states have been calculated for a range of internuclear distances spanning 0.6 to 12 bohr. Comparison with available experimental results is provided.

Notes

e-mail: [email protected]

e-mail: [email protected]

e-mail: [email protected]

Additional information

Notes on contributors

A. O. Mitrushenkov ‡

e-mail: [email protected] e-mail: [email protected]