Electronic structure and bonding model of TATB are studied by density and discrete variational ( DFT - DVM ) method.

用离散变分密度泛函方法 ( DFT-DVM ) 研究了TATB分子 的电子结构和成键图像.

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The anomalous megnetic property of neutral Co 6 Te 8 cluster is investigated by DVM - Xa calculation of molecular orbitals.

用DVM-X. 方法计算了中性Co_6Te_8团簇的分子轨道.

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