A novel finite element method implementation for calculating bound states of triatomic systems: Application to the water molecule
JJ Soares Neto, FV Prudente - Theoretica chimica acta, 1994 - Springer
JJ Soares Neto, FV Prudente
Theoretica chimica acta, 1994•Springer… The problem matrix becomes too large when we need to calculate many vibrational states.
A procedure to contract the matrix is necessary and we develop a method, based upon the
successive diagonalization and truncation procedure, adapted to the finite element method.
The potential energy surface is the same as applied in the … In this way, we showed that
the finite element method can be used to Calculate highly excited vibrational states of
triatomic systems. We also point out that the …
A procedure to contract the matrix is necessary and we develop a method, based upon the
successive diagonalization and truncation procedure, adapted to the finite element method.
The potential energy surface is the same as applied in the … In this way, we showed that
the finite element method can be used to Calculate highly excited vibrational states of
triatomic systems. We also point out that the …
Summary
The p-version of the finite element method is utilized in a fully three-dimensional bound state calculation of the vibrational spectrum of H2O. The algorithm shows the possibility of using the finite element method to calculate highly excited vibrational levels of triatomic molecules.
Springer
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