The Hydrogen H2+ and HeH2 + Molecular Ions Confined in Dihedral Angles

摘要: Abstract Exact solutions of the Schrodinger equation for H 2 + and e molecular ions, confined in dihedral angles Born–Oppenheimer approximation, are constructed. The confinement angle breaks rotational symmetry around internuclear axis, with consequent breaking parity inversion relative to plane bisecting axis homonuclear molecule; need way restore second analyzed implemented. is separable prolate spheroidal coordinates, nuclei at positions foci; a modeled by boundary condition on electronic wavefunction vanishing meridian planes defining angle. wavefunctions products trigonometric functions azimuthal noninteger magnetic numbers, superpositions Legendre polynomials definite η -parity hyperboloidal coordinate, Jaffe coordinate. They evaluated standard using matrix diagonalizations determine their eigenvalues energies as distance. potential energy curves ground, first, excited states molecule metastable state reported illustrating variations confining In first case, Dunham parameters needed description vibrations also evaluated; electric dipole moment illustrated manifestation due confinement. For heteronuclear molecule, metastability its Comparisons between ions largest free ones, based wavefunctions, found be illustrative common different properties.