Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study
作者： Philippe Carbonniere , Ilaria Ciofini , Carlo Adamo , Claude Pouchan
DOI: 10.1016/J.CPLETT.2006.08.010
关键词: Hamiltonian (quantum mechanics) 、 Quantum mechanics 、 Density functional theory 、 Spectral line 、 Quartic function 、 Chemistry 、 Molecular physics 、 Tetrahedron 、 Basis function 、 Anharmonicity 、 Schrödinger equation
摘要: Abstract The vibrational behavior of a series tetrahedral d 0 oxo-compounds general formula MO 4 n - , namely CrO 2 MnO MoO RuO WO ReO and OsO was investigated by the means density functional theory. Both harmonic anharmonic spectra such systems were computed, in gas phase, using variational treatment to solve Schrodinger equation considering rotationless Watson Hamiltonian including up quartic force fields terms. effect basis functions, both for oxygen metal atoms, as well pseudo potential used description discussed attempt propose easy handle cost effective computational approach compute properties simple compounds.
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