期刊
MOLECULAR PHYSICS
卷 113, 期 13-14, 页码 1768-1779出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2015.1012131
关键词
allenes; CHF=C=CHF; molecular parity violation; axially chiral molecules; coupled-cluster theory; enantiomers; CHCl=C=CHF; parity violating potentials; spectroscopy; ClOOCl; CHCl=C=CHCl; HOOH; HSSH
资金
- ETH Zurich
- Swiss National Science Foundation
- ERC Advanced Grant [290925]
- European Research Council under the European Union's Seventh Framework Programme [FP7 2007- 5302013]
- European Research Council (ERC) [290925] Funding Source: European Research Council (ERC)
In memoriam, Nicholas C. Handy. We report the implementation of a coupled-cluster linear response approach for the computation of molecular parity violation (in the framework of the PSI3 code, in particular). The approach is applied first to molecules such as hydrogen peroxide (HOOH), hydrogen disulfide (HSSH) and dichlorinedioxide (ClOOCl), which have been studied previously. The importance of including correlation is demonstrated for these examples, also including selected variations of geometry providing parity violation as a function of torsional angles. For the substituted allenes, 1,3 difluoroallene (CHF=C=CHF), 1,fluoro,3 chloroallene (CHF=C=CHCl) and 1,3 dichloroallene (CHCl=C=CHCl), we find that in particular the last molecule may be a suitable candidate for the experimental study of molecular parity violation.
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