TY - JOUR

T1 - The discrete variable representation of the rotational-vibrational Hamiltonian of triatomic molecules

AU - Szalay, Viktor

AU - Nemes, László

PY - 1994/12/23

Y1 - 1994/12/23

N2 - A method for using a single K-independent grid for problems where otherwise a basis of associated Legendre functions or the corresponding K-dependent grids would be employed, specifically for calculating the rotational-vibrational energy levels of a triatomic molecule, has been described and tested. K independence has been achieved by the incorporation of the weight functions of associated Legendre functions into the Hamiltonian. Exact analytical expressions, valid for any DVR basis, of the matrix elements of the rotation-bending kinetic energy operator (in terms of scattering coordinates) have been given. Simple numerical tests demonstrate that this new method is a useful alternative to the methods proposed so far.

AB - A method for using a single K-independent grid for problems where otherwise a basis of associated Legendre functions or the corresponding K-dependent grids would be employed, specifically for calculating the rotational-vibrational energy levels of a triatomic molecule, has been described and tested. K independence has been achieved by the incorporation of the weight functions of associated Legendre functions into the Hamiltonian. Exact analytical expressions, valid for any DVR basis, of the matrix elements of the rotation-bending kinetic energy operator (in terms of scattering coordinates) have been given. Simple numerical tests demonstrate that this new method is a useful alternative to the methods proposed so far.

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U2 - 10.1016/0009-2614(94)01229-6

DO - 10.1016/0009-2614(94)01229-6

M3 - Article

AN - SCOPUS:33645723969

VL - 231

SP - 225

EP - 234

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 2-3

ER -