Enhanced Linear and Nonlinear Polarizabilities for the Li4 Cluster. How Satisfactory Is the Agreement between Theory and Experiment for the Static Dipole Polarizability?

Journal of Physical Chemistry A

Volumn 103, Issue 24, 1999, Pages 4590-4593

  Maroulis, George ^a   Xenides, Demetrios ^a  

^a UNIVERSITY OF PATRAS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000818924     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9911200     Document Type: Article

References (25)

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11. 3 where theoretical values predict a dipole polarizability substantially higher than the experimental value. See Lefebre, S.; Carrington, T. Chem. Phys. Lett. 1998, 287, 307.
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19. Poirier, R.; Kari, R.; Csizmadia, I. G. Handbook of Gaussian basis sets; Elsevier: Amsterdam, 1984; Table 3.23.1. The initial [4s] basis set is augmented to [6s] by diffuse s-GTF. On [6s] p-GTF are added, with tight (chosen to minimize the energy of the free molecule) and diffuse (chosen to maximize ᾱ) exponents. The symmetry of the molecule is also taken into account, in that we have optimized separately the exponents on the two pairs of equivalent Li centers. B1 is obtained from B0 ≡ [6s2p] by the addition of another p-GTF and one d-GTF with exponent equal to that of the most diffuse p-GTF in A0. The same procedure is followed with all basis sets.
20. Substrate [4s] from Table 3.24.1 in ref 19.
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