首页> 外文期刊>International Journal of Quantum Chemistry >ON THE RELATION BETWEEN ELECTRONIC AND NUCLEAR VIBRATIONS VIA THE RESPONSE MATRIX DERIVED FROM SEMIEMPIRICAL DENSITY FUNCTIONAL-BASED SENSITIVITY ANALYSIS
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ON THE RELATION BETWEEN ELECTRONIC AND NUCLEAR VIBRATIONS VIA THE RESPONSE MATRIX DERIVED FROM SEMIEMPIRICAL DENSITY FUNCTIONAL-BASED SENSITIVITY ANALYSIS

机译:通过基于半隐式密度泛函的灵敏度分析得出的响应矩阵,研究电子与核振动之间的关系

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摘要

Energetic and physical aspects of the intuitive (mapping) relations between independent (normal) charge polarization patterns and nuclear vibration modes are derived within the atoms-in-molecules (Am?) electronegativity equalization method (EEM) formulation of the charge sensitivity analysis (CSA). The concepts are demonstrated with calculations on homologous series of small organic molecules. (C) 1995 John Wiley & Sons, Inc. [References: 31]
机译:独立(正常)电荷极化模式与核振动模式之间的直观(映射)关系的能量和物理方面是通过电荷敏感性分析(CSA)的分子内原子(Am?)电负性均衡方法(EEM)公式得出的)。通过对小有机分子的同源序列的计算证明了这些概念。 (C)1995 John Wiley&Sons,Inc. [参考:31]

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