Electronic quantum motions in hydrogen molecule ion

Ciann Dong Yang, Hung Jen Weng

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

The hydrogen molecule ion is a two-center force system expressed under the prolate spheroidal coordinates, whose quantum motions and quantum trajectories have never been addressed in the literature before. The momentum operators in this coordinate system are derived for the first time from the Hamilton equations of motion and used to construct the Hamiltonian operator. The resulting Hamiltonian comprises a kinetic energy T and a total potential V Total consisting of the Coulomb potential and a quantum potential. It is shown that the participation of the quantum potential and the accompanied quantum forces in the force interaction within H2+ is essential to develop an electronic motion consistent with the prediction of the probability density function |ψ|2. The motion of the electron in H2+ can be either described by the Hamilton equations derived from the Hamiltonian H = TK + VTotal or by the Lagrange equations derived from the Lagrangian H = TK - V Total. Solving the equations of motion with different initial positions, we show that the solutions yield an assembly of electronic quantum trajectories whose distribution and concentration reconstruct the σ and π molecular orbitals in H2+.

Original languageEnglish
Pages (from-to)2980-2999
Number of pages20
JournalInternational Journal of Quantum Chemistry
Volume111
Issue number12
DOIs
Publication statusPublished - 2011 Oct

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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