Digitale Medien
Springer
Theoretical chemistry accounts
59 (1981), S. 291-297
ISSN:
1432-2234
Schlagwort(e):
Tetrahedral lobes
;
Methane
;
Ethane
;
Cusped-Gaussian basis
;
Polarization functions
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract The representation of atomic p orbitals in terms of tetrahedral Gaussian lobe functions is shown to be a viable alternative to more conventional representations in terms of cartesian Gaussians or octahedral lobe functions. Fairly accurate SCF calculations for the methane and ethane molecules show that the flexibility of the tetrahedral representation can be used to introduce a degree of polarization into the atomic basis in a molecular environment. Combined with the use of molecular bond functions, this flexibility provides an economical description of polarization effects in molecules.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00551356
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