Relativistic coupled-cluster calculations of the electron affinity and ionization potentials of lawrencium

被引：1

作者：

Guo, Yangyang ^{[1
,2
]}

Pasteka, Lukas F. ^{[2
,3
,4
]}

Nagame, Yuichiro ^{[5
]}

Sato, Tetsuya K. ^{[5
]}

Eliav, Ephraim ^{[6
]}

Reitsma, Marten L. ^{[2
]}

Borschevsky, Anastasia ^{[2
]}

机构：

[1] Henan Acad Sci, Inst Quantum Mat & Phys, Zhengzhou 450046, Peoples R China

[2] Univ Groningen, Van Swinderen Inst Particle Phys & Grav, Nijenborgh 4, NL-9747 AG Groningen, Netherlands

[3] Comenius Univ, Fac Nat Sci, Dept Phys & Theoret Chem, Bratislava 84215, Slovakia

[4] Comenius Univ, Fac Nat Sci, Lab Adv Mat, Bratislava 84215, Slovakia

[5] Japan Atom Energy Agcy JAEA, Adv Sci Res Ctr, Ibaraki 3191195, Japan

[6] Tel Aviv Univ, Sch Chem, IL-6997801 Tel Aviv, Israel

来源：

PHYSICAL REVIEW A | 2024年 / 110卷 / 02期

基金：

荷兰研究理事会;

关键词：

TRANSITION ENERGIES; ELEMENTS; SERIES;

D O I：

10.1103/PhysRevA.110.022817

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The calculations of the first and the second ionization potentials of lawrencium and lutetium and the electron affinity of lawrencium are performed within the relativistic coupled-cluster framework. These results are corrected by including the contributions of extrapolation to the complete basis set limit and higher-order contributions due to relativity and electron correlation. The excellent agreement between our predictions of the ionization potentials of Lu and Lr and experimental values supports the accuracy of our predictions of the second ionization potential and the electron affinity of Lr.

引用

页数：6

共 50 条

[11] Relativistic coupled-cluster calculation of core ionization potentials using the normal and the semi-normal ordered ansatz
Sur, C
Chaudhuri, RK
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2004, 37 (20) : 4127 - 4134
[12] THE COUPLED-CLUSTER APPROACH TO NONRELATIVISTIC AND RELATIVISTIC MANY-BODY CALCULATIONS
LINDGREN, I
PHYSICA SCRIPTA, 1987, 36 (04): : 591 - 601
[13] Relativistic coupled-cluster calculations of spectroscopic and chemical properties for element 120
Skripnikov, L. V.
Mosyagin, N. S.
Titov, A. V.
CHEMICAL PHYSICS LETTERS, 2013, 555 : 79 - 83
[14] IONIZATION-POTENTIALS AND EXCITATION-ENERGIES OF THE ALKALI-METAL ATOMS BY THE RELATIVISTIC COUPLED-CLUSTER METHOD
ELIAV, E
KALDOR, U
ISHIKAWA, Y
PHYSICAL REVIEW A, 1994, 50 (02): : 1121 - 1128
[15] Two-component coupled-cluster calculations for the hydride of element 111: on the performance of relativistic effective core potentials
Han, YK
Hirao, K
CHEMICAL PHYSICS LETTERS, 2000, 328 (4-6) : 453 - 458
[16] DIRECT CALCULATION OF VERTICAL IONIZATION-POTENTIALS BY THE COUPLED-CLUSTER METHOD
BISKUPIC, S
KVASNICKA, V
KLEIN, R
CHEMICAL PHYSICS LETTERS, 1990, 173 (01) : 33 - 36
[17] A COUPLED-CLUSTER STUDY OF THE ELECTRON-AFFINITY OF THE OXYGEN ATOM
STROUT, DL
SCUSERIA, GE
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (12): : 9025 - 9029
[18] Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory
DePrince, A. Eugene, III
JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (09):
[19] A relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems
Pathak, Himadri
Sahoo, B. K.
Sengupta, Turbasu
Das, B. P.
Vaval, Nayana
Pal, Sourav
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2015, 48 (11)
[20] COMPARISON OF COUPLED-CLUSTER AND BRUECKNER COUPLED-CLUSTER CALCULATIONS OF MOLECULAR-PROPERTIES
KOBAYASHI, R
KOCH, H
JORGENSEN, P
LEE, TJ
CHEMICAL PHYSICS LETTERS, 1993, 211 (01) : 94 - 100

← 1 2 3 4 5 →