Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules

被引：0

作者：

S. Pakhira

N. C. Bera

A. K. Das

机构：

[1] Indian Association for the Cultivation of Science,Department of Spectroscopy

来源：

Structural Chemistry | 2011年 / 22卷

关键词：

Structural properties; Spectroscopic constants; Nature of force; Stability of RgI and RgI; molecules; CCSD(T) study;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Structural properties, spectroscopic constants and the interaction between rare-gas atom and open and closed-shell iodine atom of weakly bound van der Waals molecules have been studied in details using CCSD(T) method. The Lennard-Jones potential is used to study the interaction and spectroscopic constants of the neutral and anionic systems. The spectroscopic constants and the interacting force between the two atoms of RgI and RgI− (Rg = He, Ne and Ar) have been calculated using our method developed recently for the weakly bound molecule in Lennard-Jones potential. The results have been compared with the theoretical and experimental data wherever available. Most of the spectroscopic constants are first reported.

引用

页码：893 / 900

页数：7

共 46 条

[21] Electronic radiative transition in He(21,3S)-Ne weakly bound molecules. Temperature dependence
Belyaev, A. K.
Devdariani, A. Z.
Rybak, V. S.
Zlatkin, I. A.
XXI INTERNATIONAL CONFERENCE ON SPECTRAL LINE SHAPES (ICSLS 2012), 2012, 397
[22] Interactions of ThO(X) with He, Ne and Ar from the ab initio coupled cluster and symmetry adapted perturbation theory calculations
Sayfutyarova, Elvira R.
Buchachenko, Alexei A.
Hapka, Michal
Szczesniak, Malgorzata M.
Chalasinski, Grzegorz
CHEMICAL PHYSICS, 2012, 399 : 50 - 58
[23] Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule
Sauer, Stephan P. A.
Ul Haq, Inam
Sabin, John R.
Oddershede, Jens
Christiansen, Ove
Coriani, Sonia
MOLECULAR PHYSICS, 2014, 112 (5-6) : 751 - 761
[24] Repulsive and bound parts of the interatomic potentials of the lowest singlet electronic energy states of the MeRg complexes (Me = Zn, Cd; Rg = He, Ne, Ar, Kr, Xe)
Strojecki, M.
Krosnicki, M.
Koperski, J.
JOURNAL OF MOLECULAR SPECTROSCOPY, 2009, 256 (01) : 128 - 134
[25] Theoretical study of decomposition pathways for rare-gas-containing compounds HRgX (Rg = He, Ne, Ar, Kr; X = Cl, Br)
Ai, CZ
Sun, RA
Yan, J
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2005, 24 (12) : 1445 - 1451
[26] Theoretical Study of Decomposition Pathways for Rare-gas-containing Compounds HRgX (Rg = He, Ne, Ar, Kr;X = Cl, Br)
AI Chun-Zhi SUN Ren-An② YAN Jie (College of Chemistry and Chemical Engineering
Chinese Journal of Structural Chemistry, 2005, (12) : 1445 - 1451
[27] Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH+ (Rg = He, Ne, Ar, Kr, Xe): ab initio study
Cukras, Janusz
Antusek, Andrej
Holka, Filip
Sadlej, Joanna
CHEMICAL PHYSICS LETTERS, 2009, 474 (4-6) : 258 - 262
[28] Theoretical Study of Decomposition Pathways for Rare-gas-containing Compounds HRgX (Rg = He, Ne, Ar, Kr; X = Cl, Br)
AI ChunZhi SUN RenAn YAN Jie College of Chemistry and Chemical Engineering Liaoning normal university Dalian China
结构化学, 2005, (12) : 1445 - 1451+1353
[29] Ab initio study of rare gas-hydrogen ionic cluster R(2)H(+) (R=He, Ne, Ar)
Kim, ST
Lee, JS
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 1995, 16 (12) : 1232 - 1235
[30] An efficient mapped pseudospectral method for weakly bound states:: vibrational states of He2, Ne2, Ar2 and Cs2
Lo, Joseph Q. W.
Shizgal, Bernie D.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2008, 41 (18)

← 1 2 3 4 5 →