Non-Born-Oppenheimer MCTDH calculations on the confined H-2(+) molecular ion

作者：Skouteris Dimitris^*; Gervasi Osvaldo; Lagana Antonio

来源：Chemical Physics Letters, 2010, 500(1-3): 144-148.

DOI：10.1016/j.cplett.2010.09.070

A multiconfiguration time-dependent Hartree method based on non-orthogonal coordinates has been developed. The method has been applied to the calculations of the properties of atomic and molecular systems beyond the Born-Oppenheimer approximation, treating electrons and nuclei on a similar footing. Example calculations have been performed on the confined H-2(+) ion, treated as a genuine three-particle system. With only two orbitals per degree of freedom to begin with, the confinement energy levels as well as the origin of the genuinely bound H-2(+) energy levels have been generated. The initial time evolution of the time-dependent orbitals is also shown.

• 出版日期2010-11-10