Электронный каталог

Статья

Chuluunbaatar, O.
Highly Accurate Numerical Solutions of the Dirac Two-Center Coulomb Problem: Application to the Fundamental and Excited States of Light and Heavy Diatomic Ions / O.Chuluunbaatar, A.A.Gusev, B.B.Joulakian, G.Chuluunbaatar, B.Batgerel, J.Busa Jr.. – Text : electronic // Computational and Theoretical Chemistry. – 2026. – Vol. 1266. – P. 116030. – URL: https://doi.org/10.1016/j.comptc.2026.116030. – Bibliogr.: 45.

The relativistic Dirac equation for a bound electron in the field of two fixed positive charges is one of the basic problems of quantum mechanics, which reveals both the spin and relativistic aspects of an electron as well as the existence of the negative energy domain. In contrast to the one-center case this three-dimensional equation is separable only partially around the azimuthal angle *f , because of the commutation of the Dirac Hamiltonian only with the z component of the total angular momentum J&sub(z) . In this work we are interested in the discrete energy domain, which is found between zero and c&sub(2) . We solve the problem by eliminating the negative energy domain by reducing the four component Dirac spinor to a two component one. We apply our finite element method which has shown its efficiency in our past calculations. We investigate the behavior of the electron in its 1s *s &sub(g) and few first excited levels of the two homonuclear molecular ions H&sup(2)&sub(+) and Th&sub(2)&sup(179+) at the internuclear distance of *r = 2 / Z . High-precision (35 digits for H&sub(2)&sup(+) and 30 digits for Th&sub(2)&sup(179+)) in energy values is obtained.



Спец.(статьи,препринты) = С 323.1 - Релятивистские волновые уравнения. Уравнения типа Бете-Солпитера. Квазипотенциал$
Спец.(статьи,препринты) = С 17 д - Численное решение дифференциальных и интегральных уравнений. Разностные методы
ОИЯИ = ОИЯИ (JINR)2026