ISSN:
0020-7608
Schlagwort(e):
restricted Hartree-Fock
;
Fourier space
;
Gaussian-type functions
;
polymers
;
band structure
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
In this contribution, we outline the Fourier space-restricted Hartree-Fock (FS-RHF) approach to the calculation of the band structure of polyoxymethylene (POM) using a distributed basis set of s-type Gaussian functions (DSGF) to simulate p-type functions. The band structure results are compared to those obtained using minimal STO-3G basis sets, within the conventional RHF direct space (DS) approach, and subminimal floating spherical Gaussian orbital (FSGO) basis sets. While the FSGO basis sets are unable to describe correctly the oxygen lone pairs and their interactions, the DSGF basis set reproduces qualitatively the features of the band structure observed with the minimal basis set. We show that minor differences between the FS and DS results originate in difficulties of lattice summations within the DS approach, illustrating the advantages of the FS method compared to the conventional DS approach. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1045-1054, 1998
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
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