15-20 June 2014
Laurentian University / Université Laurentienne
America/Toronto timezone
Welcome to the 2014 CAP Congress! / Bienvenue au congrès de l'ACP 2014!

Variational Calculation of Hydrogen Molecular Ion

18 Jun 2014, 19:18
W-132 (Laurentian University / Université Laurentienne)


Laurentian University / Université Laurentienne

Sudbury, Ontario
Poster (Student, Not in Competition) / Affiche (Étudiant(e), pas dans la compétition) Division of Atomic, Molecular and Optical Physics, Canada / Division de la physique atomique, moléculaire et photonique, Canada (DAMOPC-DPAMPC) DAMOPC Poster Session with beer (6) / Session d'affiches DPAMPC, avec bière (6)


Mr Ye Ning (University of New Brunswick, Physics Department)


We have performed a benchmark calculation of non-relativistic energy level of $\mbox{H}_2^+$, using Hylleraas coordinates containing three non-linear parameters so that three inter-particle radial coordinates $r_{1}$, $r_2$ and $r_{12}$ can be described independently. Rayleigh-Ritz variational principle is used to find out minimum of the expectation value of Hamiltonian of this system. Configuration of base varies according to the total angular momenta $J$ of the system, the bigger $J$ is, the more blocks are needed. To solve the matrix equation, the Power Method is used to identify the ground state as well as some other excited states. The non-relativistic ground state energy of $\mbox{H}_2^+$ has been calculated to a few parts in $10^{34}$, which represents the best energy level reported so far.`enter code here`

Primary author

Mr Ye Ning (University of New Brunswick, Physics Department)


Mr Zong-Chao Yan (University of New Brunswick, Physics Department)

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