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Study of molecular orbitals in momentum space
Author(s) -
Errea L. F.,
Macías A.,
Méndez L.,
Riera A.,
Pons B.,
Sevila I.
Publication year - 2001
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.1622
Subject(s) - wave function , position and momentum space , physics , cubic harmonic , atomic orbital , molecular orbital , quantum mechanics , momentum (technical analysis) , space (punctuation) , linear combination of atomic orbitals , classical mechanics , electron , molecule , computer science , finance , economics , operating system
Molecular orbitals are presented in configuration and momentum representations. We propose to minimize large oscillations present in calculated momentum wavefunctions by cancelling position factor phases. We illustrate the distortion introduced by different electron translation factors and show continuum states and dynamical wavefunctions in momentum coordinates. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001