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A comparative study of first hyperpolarizabilities of the acidic and basic forms of weak organic acids in water

Ray, Paresh Chandra and Das, Puspendu Kumar and Ramasesha, S (1996) A comparative study of first hyperpolarizabilities of the acidic and basic forms of weak organic acids in water. In: The Journal of Chemical Physics, 105 (21). pp. 9633-9639.

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Abstract

Dynamic and static first hyperpolarizabilities $(\beta)$ 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 breproduce measured values within experimental errors. Static ab initio hyperpolarizabilities within SCRF are slightly lower than the ZINDO/CV/SCRF $_\beta$’s. Semiemperical as well as ab initio gas phase calculations show the correct experimental trend in $_\beta$ but their magnitudes are much smaller than the measured values.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Institute of Physics.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 09 Mar 2007
Last Modified: 19 Sep 2010 04:34
URI: http://eprints.iisc.ernet.in/id/eprint/9667

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