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Journal of Chemical Physics

Volumn 112, Issue 2, 2000, Pages 1011-1019

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

(5) Champagne, Benoît a Luis, Josep M a,b Duran, Miquel b Andrés, Jose Luis b Kirtman, Bernard c

a UNIVERSITY OF NAMUR (Belgium)

b UNIVERSITY OF GIRONA (Spain)

c UNIVERSITY OF CALIFORNIA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001044858 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.480651 Document Type: Article

Times cited : (56)

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- L;ω=0 results for PSi differ from those eported in Ref. 14 because in the latter case, the finite field optimization procedure was carried out by blocking the central Si-Si bond so as to align the field-free geometry along the longitudinal axis. Blocking the central bond prevents the Eckart conditions from being satisfied and, therefore, the FF results do not match the SOM values. Nevertheless, when the chain length grows this "blocking" approach becomes suitable because the direction of the field-induced dipole moment coincides with the longitudinal axis and no Eckart rotation is necessary.

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