LaX (X = Ge, As, Te)低洼态的扩散蒙特卡罗计算

IF 1.1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY
Nagat Elkahwagy, A. Ismail
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引用次数: 0

摘要

利用扩散蒙特卡罗(DMC)方法研究了标题分子的光谱和分子性质,为文献中缺乏的分子种类提供了理论信息。为此,利用密度泛函理论计算得到的轨道单行列式试波函数,构建了DMC内中性和阴离子形式二聚体的势能曲线。每种化合物的键长、跃迁能、振动频率和电子亲和力都已测定。对结果进行了讨论,并在可用的情况下与它们的同价物进行了比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Diffusion Monte Carlo calculations on the low-lying states of LaX (X = Ge, As, Te)
The spectroscopic and molecular properties of the title molecules have been investigated by means of the diffusion Monte Carlo (DMC) method, to provide theoretical information for molecular species that are scarce in literature. To this aim, potential energy curves have been constructed for the selected dimers in neutral and anionic forms within DMC employing single determinant trial wave functions of orbitals obtained from density functional theory calculations. Bond length, transition energy, vibrational frequency, and electron affinity have been determined for each species. Results have been discussed and compared with their isovalents where available.
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来源期刊
Canadian Journal of Physics
Canadian Journal of Physics 物理-物理:综合
CiteScore
2.30
自引率
8.30%
发文量
65
审稿时长
1.7 months
期刊介绍: The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.
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