화학공학소재연구정보센터
Chemical Physics Letters, Vol.500, No.1-3, 144-148, 2010
Non-Born-Oppenheimer MCTDH calculations on the confined H-2(+) molecular ion
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. (C) 2010 Elsevier B.V. All rights reserved.