Cavity size effects on charge-transfer-to-solvent precursor excited states of internal halide water clusters X-(H2O)(6)

Sheu WS; Liu YT

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Cavity size effects on charge-transfer-to-solvent precursor excited states of internal halide water clusters X-(H2O)(6)

机译：腔尺寸对内部卤化物水团簇X-（H2O）（6）的电荷转移至溶剂前驱体激发态的影响

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The cavity size of an internal X-(H2O)(n) Cluster is shown, via ab initio calculations, to determine how its charge-transfer-to-solvent precursor excited electron is distributed around the cavity. Thus, we find an optimal cavity size (OCS), at which the excited electron has a maximal vertical binding energy. We argue that the OCS is a consequence of the balance of the electron probability influx into the cavity and the interactions of the excited electron with the parent core and solvent molecules. The implications of these findings to the initial solvent response upon photo-excitation of an anion in liquids are also discussed. (C) 2004 Elsevier B.V. All rights reserved.

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《Chemical Physics Letters》 |2004年第3期|共5页
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Sheu WS; Liu YT;
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FEMTOSECOND DYNAMICS; COMPUTER-SIMULATION; RELAXATION DYNAMICS; I-(H2O)(N) CLUSTERS; SOLVATION DYNAMICS; ELECTRON-TRANSFER; AQUEOUS HALIDE; PHOTODETACHMENT; ANION; IONIZATION;

机译：飞秒动力学;计算机模拟;松弛动力学;I-（H2O）（N）团簇;溶剂动力学;电子转移;卤化水溶液;光催化;阴离子;电离;

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1. Cavity size effects on charge-transfer-to-solvent precursor excited states of internal halide water clusters X-(H2O)(6) [J] . Sheu WS, Liu YT Chemical Physics Letters . 2004,第1a3期

机译：腔尺寸对内部卤化物水团簇X-（H2O）（6）的电荷转移至溶剂前驱体激发态的影响
2. Charge-transfer-to-solvent (CTTS) precursor states of X-(H2O)(n) clusters (X = Cl, Br, I) [J] . Sheu WS., Liu YT. Chemical Physics Letters . 2003,第5a6期

机译：X-（H2O）（n）团簇（X = Cl，Br，I）的电荷转移至溶剂（CTTS）前体状态
3. Photofragment coincidence imaging of small I-(H2O)(n) clusters excited to the charge-transfer-to-solvent state [J] . Szpunar DE, Kautzman KE, Faulhaber AE, The Journal of Chemical Physics . 2006,第5期

机译：小型I-（H2O）（n）团簇激发到电荷转移至溶剂态的光片段重合成像
4. Ab-initio calculations of low-lying excited states of water clusters (H2O)n n = 2-6 [C] . N.A. Zvereva, Tomsk State Univ./Siberian Branch, Tomsk, 12th Symposium and School on High-Resolution Molecular Spectroscopy . 1997

机译：水团簇（H2O）n = 2-6的低激发态的从头算计算
5. Ab initio studies on the size dependence effects of solvation structure and intracluster reaction on aluminum ion(water), magnesium ion(water) and protonated methanol cluster ions. [D] . Siu, Chi-Kit. 2002

机译：从头开始研究溶剂化结构和簇内反应对铝离子（水），镁离子（水）和质子化的甲醇团簇离子的尺寸依赖性效应。
6. Interplay between Perovskite Magic-Sized Clusters and Amino Lead Halide Molecular Clusters [O] . Evan T. Vickers, Ziyi Chen, Vivien Cherrette, 2021

机译：钙钛矿魔术簇与氨基卤化物分子集群之间的相互作用
7. Dynamics of Charge-Transfer-to-Solvent Precursor States in I-(water)n (n) 3-10) Clusters Studied with Photoelectron Imaging† [O] . Aster Kammrath, Jan R. R. Verlet, Arthur E. Bragg, 2005

机译：I-（水）n（n）3-10中电荷转移至溶剂前体状态的动力学用光电子成像研究的团簇†

Cavity size effects on charge-transfer-to-solvent precursor excited states of internal halide water clusters X-(H2O)(6)

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