Vibrational transitions of H2Cl+: Potential energy surface and anharmonic computations

被引：2

作者：

Afansounoudji, Kokou M. Robert ^{[1
,2
]}

Issa, Rabiou ^{[1
]}

Sodoga, Komi ^{[1
]}

Lauvergnat, David ^{[2
]}

机构：

[1] Univ Lome, Dept Phys, Lab Phys Mat & Composants Semicond, Bd Eyadema,01BP1515, Lome, Togo

[2] Univ Paris Saclay, Inst Chim Phys, CNRS, UMR8000, F-91405 Orsay, France

来源：

CHEMICAL PHYSICS LETTERS | 2023年 / 833卷

关键词：

H2Cl+; Chloronium; Anharmonic calculation; Potential energy surface; LARGE-AMPLITUDE VIBRATIONS; LASER SPECTROSCOPY; HYDROGEN-CHLORIDE; FREQUENCIES; SPECTRUM; SYSTEMS; TERMS; HCL;

D O I：

10.1016/j.cplett.2023.140914

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：

A new three-dimensional potential energy surface of the electronic ground state of the chloronium ion, H2Cl+, based on the explicitly correlated coupled cluster method with a triple zeta basis set adapted to this method has been expanded in an analytical representation. This potential energy surface is later incorporated into our home-made Fortran code to compute variationally the vibrational levels, zero-point ground average structural parameters and the rotational constants of the chloronium ion and several isotopologues. Our results show a good agreement with experimental data and that our results will help to detect H2Cl+ isotopologues in the interstellar medium.

引用

页数：7

共 50 条

[1] Mid/near infrared spectroscopy of the H2Cl+ Ar cation complex compared to the predictions of anharmonic theory
McDonald, David C., II
Wagner, J. Philipp
Duncan, Michael A.
CHEMICAL PHYSICS LETTERS, 2018, 691 : 51 - 55
[2] Herschel/HIFI discovery of interstellar chloronium (H2Cl+)
Lis, D. C.
Pearson, J. C.
Neufeld, D. A.
Schilke, P.
Mueller, H. S. P.
Gupta, H.
Bell, T. A.
Comito, C.
Phillips, T. G.
Bergin, E. A.
Ceccarelli, C.
Goldsmith, P. F.
Blake, G. A.
Bacmann, A.
Baudry, A.
Benedettini, M.
Benz, A.
Black, J.
Boogert, A.
Bottinelli, S.
Cabrit, S.
Caselli, P.
Castets, A.
Caux, E.
Cernicharo, J.
Codella, C.
Coutens, A.
Crimier, N.
Crockett, N. R.
Daniel, F.
Demyk, K.
Dominic, C.
Dubernet, M. -L.
Emprechtinger, M.
Encrenaz, P.
Falgarone, E.
Fuente, A.
Gerin, M.
Giesen, T. F.
Goicoechea, J. R.
Helmich, F.
Hennebelle, P.
Henning, Th.
Herbst, E.
Hily-Blant, P.
Hjalmarson, A.
Hollenbach, D.
Jack, T.
Joblin, C.
Johnstone, D.
ASTRONOMY & ASTROPHYSICS, 2010, 521
[3] Herschel/HIFI Line Surveys: Discovery of Interstellar Chloronium (H2Cl+)
Lis, Dariusz C.
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), 2015, 1642 : 346 - 349
[4] The anharmonic potential energy surface of methyl fluoride
Atkinson, IA
Law, MM
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2002, 58 (04) : 873 - 885
[5] Dissociative recombination of HCl+, H2Cl+, DCl+, and D2Cl+ in a flowing afterglow
Wiens, Justin P.
Miller, Thomas M.
Shuman, Nicholas S.
Viggiano, Albert A.
JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (24)
[6] Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
Erba, Alessandro
Maul, Jefferson
Ferrabone, Matteo
Carbonniere, Philippe
Rerat, Michel
Dovesi, Roberto
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (06) : 3755 - 3765
[7] Potential energy surface for the C2H4+Cl2→C2H4Cl+Cl reaction:: ab initio molecular orbital study
Kurosaki, Y
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 545 : 225 - 232
[8] Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H
Furudate, Michiko Ahn
Hagebaum-Reignier, Denis
Jeung, Gwang-Hi
MOLECULES, 2019, 24 (01)
[9] Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces
Madsen, Diana
Christiansen, Ove
Konig, Carolin
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (05) : 3445 - 3456
[10] Potential energy surface and vibrational spectrum of OCS
Lu, YH
Zhou, YZ
Xie, DQ
Yan, GS
ACTA CHIMICA SINICA, 2000, 58 (12) : 1516 - 1521

← 1 2 3 4 5 →