THEORETICAL-STUDIES OF MOLECULAR-CONFORMATION - DERIVATION OF AN ADDITIVE PROCEDURE FOR THE COMPUTATION OF INTRAMOLECULAR INTERACTION ENERGIES - COMPARISON WITH ABINITIO SCF COMPUTATIONS
THEORETICAL-STUDIES OF MOLECULAR-CONFORMATION - DERIVATION OF AN ADDITIVE PROCEDURE FOR THE COMPUTATION OF INTRAMOLECULAR INTERACTION ENERGIES - COMPARISON WITH ABINITIO SCF COMPUTATIONS
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DOI：
10.1007/bf00577135
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发表时间：
1984-01-01
期刊：
影响因子：
--
通讯作者：
PULLMAN, A
中科院分区：
文献类型：
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作者：
GRESH, N;CLAVERIE, P;PULLMAN, A
本文提出了一种快速计算超大分子构象能变化的加性方法（SIBFA）。大分子由组成性分子片段构成，分子内能量计算为片段之间的相互作用能之和。静电和极化分量的计算使用多中心多极展开theabinitioSCF电子密度的碎片。排斥分量是由键和孤对相互作用的总和得到的，本文报道了一系列含醚氧和类吡啶氮的模型化合物的实验结果，并与相应的从头算SCF计算结果进行了比较。由此产生的方法是兼容的分子间相互作用的同时计算。
An additive procedure (SIBFA) is developed for the rapid computation of conformational energy variations in very large molecules. The macromolecule is built out of constitutive molecular fragments and the intramolecular energy is computed as a sum of interaction energies between the fragments. The electrostatic and the polarization components are calculated using multicenter multipole expansions of theab initioSCF electron density of the fragments. The repulsion component is obtained as a sum of bond and lone pair interactions.Tests of the procedure on a series of model compounds containing ether oxygens and pyridine-like nitrogens are reported and compared with the results of correspondingab initioSCF calculations. The resulting methodology is compatible with the simultaneous computation of intermolecular interactions.