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用于计算分子环境中激发能的量子力学分子相互作用：一种一阶相互作用空间方法。

Quantum mechanical molecular interactions for calculating the excitation energy in molecular environments: a first-order interacting space approach.

作者信息

Hasegawa Jun-Ya, Yanai Kazuma, Ishimura Kazuya

机构信息

Catalysis Research Center, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo, 011-0021 (Japan); JST-CREST, 4-1-8 Honcho, Kawaguchi, Saitama, 332-0012 (Japan).

出版信息

Chemphyschem. 2015 Feb 2;16(2):305-11. doi: 10.1002/cphc.201402635. Epub 2014 Nov 13.

DOI:10.1002/cphc.201402635
PMID:25393373
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4501320/
Abstract

Intermolecular interactions regulate the molecular properties in proteins and solutions such as solvatochromic systems. Some of the interactions have to be described at an electronic-structure level. In this study, a commutator for calculating the excitation energy is used for deriving a first-order interacting space (FOIS) to describe the environmental response to solute excitation. The FOIS wave function for a solute-in-solvent cluster is solved by second-order perturbation theory. The contributions to the excitation energy are decomposed into each interaction and for each solvent.

摘要

分子间相互作用调节蛋白质和溶液（如溶剂致变色体系）中的分子性质。其中一些相互作用必须在电子结构层面进行描述。在本研究中，用于计算激发能的对易算符被用于推导一阶相互作用空间（FOIS），以描述环境对溶质激发的响应。溶质 - 溶剂簇的FOIS波函数通过二阶微扰理论求解。激发能的贡献被分解为每种相互作用以及每种溶剂的贡献。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/9cb322b2a32c/cphc0016-0305-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/7f43ccd93554/cphc0016-0305-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/5d7915066cb3/cphc0016-0305-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/833dfd106757/cphc0016-0305-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/9a65088e5f77/cphc0016-0305-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/6c17b83e1831/cphc0016-0305-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/9cb322b2a32c/cphc0016-0305-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/7f43ccd93554/cphc0016-0305-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/5d7915066cb3/cphc0016-0305-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/833dfd106757/cphc0016-0305-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/9a65088e5f77/cphc0016-0305-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/6c17b83e1831/cphc0016-0305-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6fb/4501320/9cb322b2a32c/cphc0016-0305-f6.jpg

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Color tuning in photofunctional proteins.光功能蛋白的颜色调谐。
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