The Hybrid Diabatization Method and Its Application to the CaH Quasi-Molecule


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Abstract

A procedure for diabatization of quantum-chemical data is proposed that allows one to surmount the problem of -shaped peaks of nonadiabatic matrix elements \( < j|\frac{\partial }{{\partial R}}|k > \) by passing to a hybrid diabatic representation of a system of coupled channel equations of nuclear dynamics with the use of model nonadiabatic matrix elements that approach initially specified matrix elements. Results of the application of this method within the framework of the Landau–Zener model are presented for the example of the CaH collision system.

About the authors

D. V. Vlasov

T-Systems Rus

Author for correspondence.
Email: dmitry.vlasov@t-systems.com
Russian Federation, St. Petersburg, 199034

D. S. Rodionov

Herzen State Pedagogical University of Russia

Email: dmitry.vlasov@t-systems.com
Russian Federation, St. Petersburg, 191186

A. K. Belyaev

Herzen State Pedagogical University of Russia

Email: dmitry.vlasov@t-systems.com
Russian Federation, St. Petersburg, 191186

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