期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 119, 期 32, 页码 8744-8751出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.5b04625
关键词
-
资金
- Univ. of California, Merced
Spin contamination in density functional studies has been identified as a cause of discrepancies between theoretical and experimental spectra of metal oxide clusters such as MoNbO2. We perform calculations to simulate the photoelectron spectra of the MoNbO2 anion using broken-symmetry density functional theory incorporating recently developed approximate projection methods. These calculations are able to account for the presence of contaminating spin states at single-reference computational cost. Results using these new tools demonstrate the significant effect of spin-contamination on geometries and force constants and show that the related errors in simulated spectra may be largely overcome by using an approximate projection model.
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