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用片段分子轨道方法分析多体电荷转移效应。

Analyzing Many-Body Charge Transfer Effects With the Fragment Molecular Orbital Method.

作者信息

Fedorov Dmitri G

机构信息

Materials DX Research Center (MDX), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Japan.

出版信息

J Comput Chem. 2025 May 15;46(13):e70128. doi: 10.1002/jcc.70128.

DOI:10.1002/jcc.70128
PMID:40371682
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12079640/
Abstract

A many-body expansion of charge transfer (CT) energies is developed for the fragment molecular orbital method. It is applied to decouple CT and mix terms in interaction energy decomposition analyses. Many-body charge transfer is graphically illustrated in the form of frontier orbital diagrams. The contribution of CT to molecular interactions is elucidated in the application of the method to water clusters, solvated ions, and polypeptide motifs.

摘要

针对片段分子轨道方法，开发了一种电荷转移（CT）能量的多体展开式。它被应用于相互作用能分解分析中，以解耦CT和混合项。多体电荷转移以前沿轨道图的形式进行了图形化说明。在将该方法应用于水簇、溶剂化离子和多肽基序的过程中，阐明了CT对分子相互作用的贡献。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/b02cc2c57303/JCC-46-0-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/096311ff2fc5/JCC-46-0-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/2dd6cdd5fa54/JCC-46-0-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/0b9f597dce9e/JCC-46-0-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/c8e82eb79220/JCC-46-0-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/315b6cd4f47c/JCC-46-0-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/d2c4845c0872/JCC-46-0-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/b1513eb639a5/JCC-46-0-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/6eb4404379de/JCC-46-0-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/d363193c4cdf/JCC-46-0-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/b02cc2c57303/JCC-46-0-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/096311ff2fc5/JCC-46-0-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/2dd6cdd5fa54/JCC-46-0-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/0b9f597dce9e/JCC-46-0-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/c8e82eb79220/JCC-46-0-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/315b6cd4f47c/JCC-46-0-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/d2c4845c0872/JCC-46-0-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/b1513eb639a5/JCC-46-0-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/6eb4404379de/JCC-46-0-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/d363193c4cdf/JCC-46-0-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd94/12079640/b02cc2c57303/JCC-46-0-g005.jpg

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