English

A note about the ground state of the ${\rm H}_3^+$ hydrogen molecular ion

Quantum Physics 2015-05-28 v1 Solar and Stellar Astrophysics Chemical Physics

Abstract

Three simple 7,(7+3),107-, (7+3)-, 10-parametric trial functions for the H3+{\rm H}_3^+ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among several-parametric trial functions. These trial functions are chosen following a criterion of physical adequacy and includes the electronic correlation in the exponential form exp(γr12)\sim\exp{(\gamma r_{12})}, where γ\gamma is a variational parameter. The Born-Oppenheimer energy is found to be E=1.34034,1.34073,1.34159E=-1.340 34, -1.340 73, -1.341 59\,a.u., respectively, for optimal equilateral triangular configuration of protons with the equilibrium interproton distance R=1.65R=1.65\,a.u. The variational energy agrees in three significant digits (s.d.) with most accurate results available at present as well as for major expectation values.

Keywords

Cite

@article{arxiv.1105.5435,
  title  = {A note about the ground state of the ${\rm H}_3^+$ hydrogen molecular ion},
  author = {J. C. Lopez Vieyra and A. V. Turbiner and H. Medel Cobaxin},
  journal= {arXiv preprint arXiv:1105.5435},
  year   = {2015}
}

Comments

12 pages, 1 figure, 3 tables