Interatomic Coulombic decay in Neon-Helium cluster: a complex absorbing potential based equation-of-motion coupled cluster investigation

被引：1

作者：

Ghosh, Aryya ^{[1
]}

Pal, Sourav ^{[2
]}

Vaval, Nayana ^{[3
]}

机构：

[1] Ashoka Univ, Dept Chem, Sonipat 131029, Haryana, India

[2] Indian Inst Sci Educ & Res Kolkata, Dept Chem, Mohanpur, India

[3] CSIR Natl Chem Lab, Phys Chem Div, Elect Struct Theory Grp, Pune, Maharashtra, India

来源：

MOLECULAR PHYSICS | 2021年 / 119卷 / 09期

关键词：

Interatomic Coulombic decay (ICD); equation-of-motion coupled cluster (EOMCC); double ionised state; He droplet;

D O I：

10.1080/00268976.2021.1884300

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The interatomic Coulombic decay (ICD) of the Ne(2s(-1)) and Ne(2s(-1)2p(-1)) states in neon-helium dimer is studied using highly accurate complex absorbing potential based equation-of-motion coupled cluster (CAP-EOMCC) method. The ICD decay process for the Ne(2s(-1)) state in neon-helium dimer is closed at its equilibrium bond distance. However, the decay channel is open at large bond distance of 6.2 angstrom. The decay channel for the double ionised Ne(2s(-1)2p(-1)) state is open at 3.46 angstrom. From our calculations, we have noticed that the decay rate of Ne(2s(-1)2p(-1)) state in neon-helium dimer is four times faster compared to the Ne(2s(-1)) state. We have also investigated how the decay rate of Ne(2s(-1)) state in neon-helium cluster varies in the presence of different helium environment. [GRAPHICS] .

引用

页数：9

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