General Formulations of Finite-field Method Classified by Symmetry for Molecular Linear and Nonlinear Polarizabilities |
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Authors: | CHEN Xi-hua LIN Chen-Sheng WU Ke-Chen ZHUANG Bo-Tao SA Rong-Jian PENG Sai-Qun ZHOU Zhang-Feng |
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Institution: | State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, |
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Abstract: | The formulations of the finite-field approach to calculate the linear and non-linear optical coefficients (i, (ij, (ijk and (ijkl of a molecular system with different symmetries have been deduced and summarized. The possible choices of the energy sets of the 48 frequent point groups have been optimized and categorized into 11 classes. With the restriction of symmetry operators, a minimum of 9, no more than 21 energy points have to be calculated in order to determine the coefficients, except in the case of the first class to which C1 point group belongs and in which the 34 non-relative energy points selected in our uniform and general scheme are all needed. The symmetric operators that cause some of the tensor components to vanish have been demonstrated as well. |
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Keywords: | nonlinear optical polarizability finite-field approach point group symmetry |
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