On the formation of S2O at low energies: An ab initio study

被引：2

作者：

Navizet, Isabelle ^{[1
]}

Komiha, Najia ^{[2
]}

Linguerri, Roberto ^{[1
]}

Chambaud, Gilberte ^{[1
]}

Rosmus, Pavel ^{[1
]}

机构：

[1] Univ Paris Est, MSME UMR CNRS 8208, F-77454 Marne La Vallee, France

[2] Univ Mohamed V Agdal, Chim Theor Lab, Fac Sci Rabat, Rabat, Morocco

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 500卷 / 4-6期

关键词：

DISULFUR MONOXIDE S2O; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; MICROWAVE-SPECTRUM; SURFACES RELEVANT; ASYMPTOTIC REGION; STATES; SO2; S-3; SYSTEM;

D O I：

10.1016/j.cplett.2010.10.012

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 potential energy curves and the spin-orbit couplings for all the electronic states correlating with the lowest dissociation asymptote of S2O have been calculated by accurate ab initio approaches, including full-valence complete active space self-consistent field and internally contracted multi-reference configuration interaction. One-dimensional cuts of the three-dimensional potential energy surfaces are presented for linear and bent geometries, providing useful energetic information on the different paths of formation of S2O, starting from various fragments. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：207 / 210

页数：4

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