针对 (3,0) 扇形的多参量福克空间耦合簇方法。

IF 2.7 2区 化学 Q3 CHEMISTRY, PHYSICAL The Journal of Physical Chemistry A Pub Date : 2024-11-07 Epub Date: 2024-10-25 DOI:10.1021/acs.jpca.4c04357
Monika Musial, Stanisław A Kucharski
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引用次数: 0

摘要

这项工作报告了在福克空间中制定的多参量耦合簇理论的新实现。将之前在 (1,1) [M. Musial, R. J. Bartlett, J. Chem. Phys. 129, 044101 (2008)], (0,2) [M. Musial, R. J. Bartlett, J. Chem. Phys. 135, 044121 (2011)] 和 (2,0) [M. Musial, J. Chem. Phys. 136, 134111 (2012)] 扇形中进行的表述扩展到 (3,0) 扇形,我们能够处理具有三个价电子的结构。(3,0)扇区描述的是在参照物上添加三个电子的系统,这意味着为了对中性 AB 分子进行相关计算,我们必须采用三电离结构 AB3+ 作为参照物。当这种离子具有闭壳结构并解离成闭壳碎片时,就会出现理想的情况。这一特征使得在整个原子间距离范围内应用受限哈特里-福克方案成为可能。碱金属和碱土金属原子形成的硅藻土就是这类分子的例子。碱金属单碳化物也表现出类似的结构。在目前的工作中,我们计算了 LiBe、LiC 和 NaC 分子的势能曲线和光谱常数。
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Multireference Fock Space Coupled-Cluster Method for the (3,0) Sector.

This work reports an implementation of a novel realization of the multireference coupled cluster theory formulated in Fock space. Extending the previous formulation carried out in the (1,1) [M. Musial, R. J. Bartlett, J. Chem. Phys. 129, 044101 (2008)], (0,2) [M. Musial, R. J. Bartlett, J. Chem. Phys. 135, 044121 (2011)], and (2,0) [M. Musial, J. Chem. Phys. 136, 134111 (2012)] sectors to the (3,0) sector, we are able to treat structures with three valence electrons. The (3,0) sector describes systems with three electrons added to the reference, which means that in order to perform correlated calculations for the neutral AB molecule, we have to adopt as the reference a triply ionized structure AB3+. A desirable situation occurs when such an ion has a closed-shell structure and also dissociates into closed shell fragments. This feature makes it possible to apply the restricted Hartree-Fock scheme for the whole range of interatomic distances. Examples of molecules of this type are the diatomics formed by the atoms of alkali metals and alkaline earth metals. An analogous structure is also exhibited by alkali metal monocarbides. In the current work, we have calculated the potential energy curves and spectroscopic constants for the LiBe, LiC, and NaC molecules.

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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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