Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
105 (1996), S. 9633-9639
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Dynamic and static first hyperpolarizabilities (β) of a series of benzoic and cinnamic acids in water have been investigated. These acids exist in a mixture of acidic and basic forms in solution. The hyperpolarizability of the basic form is higher than that of the corresponding acid form which is attributed to the red-shift of the absorption maximum of the basic form relative to that of the acid form. A ZINDO-correction vector (CV) method including solvent effects through a self-consistent reaction field (SCRF) for computing β reproduce measured values within experimental errors. Static ab initio hyperpolarizabilities within SCRF are slightly lower than the ZINDO/CV/SCRF β's. Semiemperical as well as ab initio gas phase calculations show the correct experimental trend in β but their magnitudes are much smaller than the measured values. © 1996 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.472794
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