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

✍ Scribed by Viktor Szalay; László Nemes

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 808 KB
Volume: 231
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01229-6

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✦ Synopsis

A method for using a single Kindependent grid for problems where otherwise a basis of associated Legendre functions or the corresponding K-dependent grids would be employed, specific&y for calculating the rotational-vibrational energy Ievels 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 ro~tion-bending kinetic energy operator (in terms of scattering coordinates f have been given. Simple numerical tests demonstrate that this new method is a useful ahemative to the methods proposed so far.

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