研究目的
To propose a method for calculating the electronic polarizability of water molecules and determine the electronic components of hyperpolarizability.
研究成果
The method successfully calculates electronic polarizability and hyperpolarizability components for water, with high accuracy in refractive index predictions (deviations less than 0.5% at high temperatures). It confirms the theoretical validity of equation (7) for dense media applications.
研究不足
The accuracy of calculations depends on the precision of input data such as nν, V0, εS, and Uint. The method may have increased error at high temperatures or extreme densities, and it assumes specific values for hyperpolarizabilities based on limited reference states.
1：Experimental Design and Method Selection:
The method involves using theoretical equations derived from the Lorentz-Lorenz relation and modifications to calculate electronic polarizability and hyperpolarizability components for water molecules. Equations (6) and (7) are employed to relate polarizability to the local electric field and molar refraction.
2：Sample Selection and Data Sources:
Water molecules are the sample, with data sourced from reference states along the saturation line at temperatures 273.15 K and 473.15 K, including refractive index (nD), molar volume (V0), and local electric field (F) values from literature.
3：15 K and 15 K, including refractive index (nD), molar volume (V0), and local electric field (F) values from literature.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: No specific equipment or materials are mentioned; the study relies on computational methods using known physical constants and empirical data.
4：Experimental Procedures and Operational Workflow:
Values of αel(F) are calculated from nD and V0 using equation (2). Then, βel and γel are determined by solving the system of equations (6) for the two reference temperatures. Further calculations for Rm, nν, and αel(F) are performed using equation (7) and additional equations (8)-(11) for F and Uint.
5：2). Then, βel and γel are determined by solving the system of equations (6) for the two reference temperatures. Further calculations for Rm, nν, and αel(F) are performed using equation (7) and additional equations (8)-(11) for F and Uint.
Data Analysis Methods:
5. Data Analysis Methods: Data analysis involves solving equations numerically, comparing calculated refractive indices with empirical data from equations (4) and (5), and extrapolating dependencies to find αel(0).
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