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- W1640463172 abstract "Three numerical methods were applied to compute the anharmonic O–H stretching vibrational frequencies of the free and aqueous hydroxide ion on the basis of one-dimensional vibrational potential energies computed at various levels of theory: i) simple Hamiltonian matrix diagonalization technique, based on representation of the vibrational potential in Simons-Parr-Finlan (SPF) coordinates, ii) Numerov algorithm and iii) Fourier grid Hamiltonian method (FGH).Considering the Numerov algorithm as a reference method, the diagonalization technique performs remarkably well in a very wide range of frequencies and frequency shifts (up to 300 cm–1). FGH method, on the other hand, though showing a very good performance as well, exhibits more significant (and non-uniform) discrepancies with the Numerov algorithm, even for rather modest frequency shifts." @default.
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- W1640463172 date "2010-12-15" @default.
- W1640463172 modified "2023-10-14" @default.
- W1640463172 title "Comparison of methods for solving the vibrational Schrödinger equation in the course of sequential Monte-Carlo-quantum mechanical treatment of hydroxide ion hydration" @default.
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- W1640463172 doi "https://doi.org/10.20450/mjcce.2010.167" @default.
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