ISSN:
1432-2234
Keywords:
Multipole expansion
;
Long range interactions
;
Unsöld approximation
;
Ethylene
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The multipole moments and multipole polarizabilities of ethylene and the long range coefficients for the interactions between two ethylene molecules have been calculated using LCAO-SCF wave functions. Subjecting different AO basis sets to a completeness test, we have shown that the inclusion of polarization functions slightly more diffuse than the valence orbitals is required for an appropriate description of the second order quantities. The (theoretical) Unsöld procedure which is introduced to approximate the second order interaction energy, appears to be rather accurate and is preferable for small basis sets.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551651
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