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The inversion barrier in NH 3
Author(s) -
Campoy G.,
Palma A.,
Sandoval L.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360839
Subject(s) - eigenfunction , inversion (geology) , vibrational spectrum , ab initio , wave function , schrödinger equation , function (biology) , ab initio quantum chemistry methods , computational chemistry , physics , chemistry , quantum mechanics , eigenvalues and eigenvectors , molecule , geology , paleontology , structural basin , evolutionary biology , biology
Using ab initio calculations of great accuracy, we have obtained a polynomial potential function for the inversion coordinate of NH 3 . The vibrational spectrum is obtained by solving numerically the Schrödinger equation for this potential function. The same potential function is used to generate the vibrational spectrum of the isotopic species ND 3 . Theoretical results are discussed in comparison with experimental and semiempirical inversion frequencies. We generated graphs of the eigenfunctions for this system.