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Construction of the best set of four orthonormal 2 s ‐2 p hybrid orbitals by least‐squares methods
Author(s) -
Laube Thomas
Publication year - 1988
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.540090410
Subject(s) - orthonormal basis , atomic orbital , set (abstract data type) , orbital hybridisation , diffraction , interpretation (philosophy) , atom (system on chip) , least squares function approximation , electron diffraction , orthonormality , mathematics , physics , molecular orbital , computational chemistry , combinatorics , electron , crystallography , chemistry , molecule , quantum mechanics , computer science , molecular orbital theory , statistics , estimator , embedded system , programming language
A least‐squares procedure for the construction of four 2 s ‐2 p hybrid orbital direction vectors that deviate least from four given bond vectors emanating from a tetravalent atom is described. The procedure is used as a tool for the interpretation of structural data from X‐ray diffraction, electron diffraction, and microwave experiments.