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多组态波函数的化学键重叠描述符

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions.

作者信息

Santos-Jr Carlos V, Kraka Elfi, Moura Renaldo T

机构信息

Department of Chemistry, Federal University of Paraiba, João Pessoa, Brazil.

Department of Chemistry, Computational and Theoretical Chemistry Group (CATCO), Southern Methodist University, Dallas, Texas, USA.

出版信息

J Comput Chem. 2025 Jan 5;46(1):e27534. doi: 10.1002/jcc.27534.

DOI:10.1002/jcc.27534
PMID:39607372
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11604095/
Abstract

The chemical bond is a fundamental concept in chemistry, and various models and descriptors have evolved since the advent of quantum mechanics. This study extends the overlap density and its topological descriptors (OP/TOP) to multiconfigurational wavefunctions. We discuss a comparative analysis of OP/TOP descriptors using CASSCF and DCD-CAS(2) wavefunctions for a diverse range of molecular systems, including X-O bonds in X-OH (XH, Li, Na, HB, HC, HN, HO, F) and Li-X' (XF, Cl, and Br). Results show that OP/TOP aligns with bonding models like the quantum theory of atoms in molecules (QTAIM) and local vibrational modes theory, revealing insights such as overlap densities shifting towards the more electronegative atom in polar bonds. The Li-F dissociation profile using OP/TOP descriptors demonstrated sensitivity to ionic/neutral inversion during Li-F dissociation, highlighting their potential for elucidating complex bond phenomena and offering new avenues for understanding multiconfigurational chemical bond dynamics.

摘要

化学键是化学中的一个基本概念，自从量子力学出现以来，已经发展出了各种模型和描述符。本研究将重叠密度及其拓扑描述符（OP/TOP）扩展到多组态波函数。我们使用CASSCF和DCD-CAS(2)波函数，对包括X-OH（XH、Li、Na、HB、HC、HN、HO、F）中的X-O键和Li-X'（XF、Cl和Br）在内的多种分子体系进行了OP/TOP描述符的比较分析。结果表明，OP/TOP与分子中原子的量子理论（QTAIM）和局部振动模式理论等键合模型一致，揭示了诸如重叠密度在极性键中向电负性更强的原子移动等见解。使用OP/TOP描述符的Li-F解离曲线显示出对Li-F解离过程中离子/中性反转的敏感性，突出了它们在阐明复杂键现象和为理解多组态化学键动力学提供新途径方面的潜力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/d271d81517d9/JCC-46-0-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/cab3fd00eec2/JCC-46-0-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/4b4f1731de0f/JCC-46-0-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/221574bbac2a/JCC-46-0-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/e2b4b92060c7/JCC-46-0-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/943418429327/JCC-46-0-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/221e3dfdbdc7/JCC-46-0-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/ed2eb29cdea8/JCC-46-0-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/d6377a3ed167/JCC-46-0-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/d271d81517d9/JCC-46-0-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/cab3fd00eec2/JCC-46-0-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/4b4f1731de0f/JCC-46-0-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/221574bbac2a/JCC-46-0-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/e2b4b92060c7/JCC-46-0-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/943418429327/JCC-46-0-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/221e3dfdbdc7/JCC-46-0-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/ed2eb29cdea8/JCC-46-0-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/d6377a3ed167/JCC-46-0-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e5c9/11604095/d271d81517d9/JCC-46-0-g004.jpg

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