A pair potential modeling study of F3- in neon matrices.
A pair potential modeling study of F3- in neon matrices.
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DOI：
10.1039/d0cp05031h
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发表时间：
2020-12
期刊：
影响因子：
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通讯作者：
Frederik Bader;J. Tremblay;B. Paulus
中科院分区：
文献类型：
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作者：
Frederik Bader;J. Tremblay;B. Paulus
在这项研究中，三氟阴离子被困在固体氖的结构和振动特性进行了研究。为此，一个基于截断多体展开方案的势能面是从显式关联耦合团簇计算构建的。集群建模和最小跳跃优化被用来评估不同的氖环境，揭示了一个占主导地位的潜在的结构基序的客人-主机系统。此外，振动分析的捕获三氟阴离子进行。这些显示了氖基质影响三氟化物振动特性的微妙方式。特别是，振动态被轻微压缩，基本跃迁在矩阵内发生蓝移。此外，计算出的振动跃迁能与现有的实验观测结果定量一致，验证了未来应用程序所采用的程序。
In this study, the structural and vibrational properties of a trifluoride anion trapped in solid neon are investigated. For that, a potential energy surface based on a truncated many-body expansion scheme is constructed from explicitly correlated coupled cluster calculations. Cluster modeling and minima hopping optimizations are used to evaluate different neon environments, revealing a dominant underlying structural motif in the guest-host system. Moreover, vibrational analyses of the trapped trifluoride anion are performed. These show the subtle ways in which the neon matrix affects the vibrational properties of the trifluoride. In particular, the vibrational states are slightly compressed and fundamental transitions are blue-shifted within the matrix. Also, the calculated vibrational transition energies are in quantitative agreement with available experimental observations, validating the employed procedure for future applications.