期刊
MOLECULAR PHYSICS
卷 111, 期 14-15, 页码 2292-2298出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.802818
关键词
alkaline earth dimers; cations ab initio; full CI
资金
- Chinese National Natural Science Foundation [11174236, 11074204]
- Program for New Century Excellent Talents University in China [NCET-10-0949]
- US National Science Foundation [CHE-1054286]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1054286] Funding Source: National Science Foundation
Although all of the neutral alkaline earth dimers have been studied experimentally, only for the beryllium and strontium systems have the diatomic radical cations been subjected to modern spectroscopic techniques. In the present research, both coupled cluster and full configuration interaction methods were used to describe the M-2(+) systems. Basis sets as large as aug-cc-pCV5Z were chosen. For both Be-2(+) and Sr-2(+) agreement with the experiments is outstanding. Final predictions for the unknown dissociation energies are 10,651 (Mg-2(+)), 9605 (Ca-2(+)), and 8980cm(-1) (Ba-2(+)). The M-2(+) dissociation energies decrease monotonically going down the periodic except for the Sr-2(+) - Ba-2(+) pair. The unknown bond distances r(e) are 3.015 (Mg-2(+)), 3.814 (Ca-2(+)), 4.194 (Sr-2(+)), and 4.587 angstrom (Ba-2(+)).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据