Premium
Application of local‐density functional theory to molecules containing a hypervalent bond
Author(s) -
Dixon David A.,
Arduengo Anthony J.
Publication year - 1991
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.560400827
Subject(s) - hypervalent molecule , maxima and minima , formalism (music) , molecule , density functional theory , molecular physics , bond length , chemistry , planar , molecular orbital , computational chemistry , electronic structure , molecular geometry , atomic physics , physics , mathematics , art , mathematical analysis , musical , computer graphics (images) , organic chemistry , reagent , computer science , visual arts
The molecular and electronic structures of ADPO 1, a model thiapentalene 2, and [Xe 2 F 3 ] + have been calculated in the local‐density functional ( LDF ) formalism with polarized double numerical basis sets. The molecules were calculated to have planar C 2ν structures in agreement with experiment and in contrast to Hartree–Fock molecular‐orbital calculations. The vibrational spectra of all species were calculated to show that the optimized structures are indeed minima. The calculated spectrum of [Xe 2 F 3 ] + is compared with the experimental one and excellent agreement is found. These results demonstrate that the LDF method can be applied to the prediction of molecular structures containing hypervalent bonds.