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A fully three‐dimensional finite element method calculation for the vibrational levels of H 2 O and D 2 O
Author(s) -
Neto J. J. Soares,
Linderberg Jan
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540121011
Subject(s) - rotational–vibrational spectroscopy , finite element method , element (criminal law) , schrödinger equation , physics , mathematics , matrix element , mathematical analysis , quantum mechanics , mathematical physics , atomic physics , thermodynamics , molecule , political science , law , particle physics
A finite element method approach for solving the three‐dimensional Schrödinger equation expressed in hyperspherical coordinates is applied to the calculation of rovibrational states of H 2 O and D 2 O. Comparisons to experimental values and other theoretical calculations are offered.