【configuration_interaction】什么意思_英语configuration_interaction的翻译_音标_读音_用法_例句_在线翻译

configuration interaction

化学

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abstract: Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function.

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The energy of electronic ground of BO and BO molecule has been calculated by means of configuration interaction method.

采用组态相互作用方法，从理论上计算了BO及BO ~ -分子基电子态的能量。

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The energy of electronic ground of BO and BO molecule has been calculated by means of configuration interaction method.

分子轨道理论中的组态相互作用是一种简单直接的电子相关能计算方法，显然这一方法可以应用于价键方法中。

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Based on such calculations, the single excited configuration interaction (CIS) method was performed to calculate the excited states related to absorptions.

以基态几何为基础，进行单激发组态相互作用(CIS)计算。

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