Noble gas-sulfur anions:: A theoretical investigation of FNgS- (Ng = He, Ar, Kr, Xe)

被引：29
|
作者：
Borocci, Stefano [1 ]
Bronzolino, Nicoletta [1 ]
Grandinetti, Felice [1 ]
机构：
[1] Univ Tuscia, Dipartimento Sci Ambientali, SNC, I-01100 Viterbo, Italy
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 458卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2008.04.098
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：
MP2, coupled-cluster, and multireference-CI calculations were performed to investigate the structure, stability, and properties of the noble gas anions FNgS (Ng = He, Ar, Kr, Xe). Similar to the recently investigated FNgO and FNgBN , these species reside into deep wells on the singlet surface, protected by sizable barriers with respect to FS + Ng and F + Ng + S(P-3). Their stability arises from the strong F -stabilization of the elusive NgS. The lightest FHeS and FArS are also first predicted examples of helium-sulfur and argon-sulfur molecular species. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：48 / 53
页数：6
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