Abstract：
:In this work, the low-lying states of several isomers of ScSi n-/0 (n = 4-6) were investigated with the B3LYP functional and CASPT2 method. The ground states of the anionic clusters were predicted to be the singlet states of the trigonal bipyramid ScSi4- (A-ScSi4-), the face-capped trigonal bipyramid ScSi5- (A-ScSi5-), and the pentagonal bipyramid ScSi6- (A-ScSi6-) isomer. Based on the anionic ground states, all the relevant electron detachment processes were identified. The corresponding adiabatic and vertical detachment energies (ADEs and VDEs) of the anionic clusters were computed at the CASPT2 level. The calculated results were used to interpret all the important features in the photoelectron spectra of ScSi n- (n = 4-6) clusters. Franck-Condon factor simulations were also performed based on the B3LYP geometries, vibrational frequencies, and normal modes to explain the shapes of the first bands in the spectra.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Nguyen MT,Tran QT,Tran VTdoi
10.1007/s00894-017-3461-2subject
Has Abstractpub_date
2017-09-20 00:00:00pages
282issue
10eissn
1610-2940issn
0948-5023pii
10.1007/s00894-017-3461-2journal_volume
23pub_type
杂志文章abstract：:Compound P131 has been established to inhibit Cryptosporidium parvum's inosine monophosphate dehydrogenase (CpIMPDH). Its inhibitory activity supersedes that of paromomycin, which is extensively used in treating cryptosporidiosis. Through the per-residue energy decomposition approach, crucial moieties of P131 were ide...
journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2021-01-09 00:00:00
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journal_title：Journal of molecular modeling
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-011-1109-1
更新日期：2012-02-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2014-06-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2003-06-01 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2017-08-14 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2008-11-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-008-0348-2
更新日期：2008-10-01 00:00:00
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更新日期：2020-09-22 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
doi：10.1007/s00894-017-3214-2
更新日期：2017-02-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2019-12-13 00:00:00
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journal_title：Journal of molecular modeling
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更新日期：2017-12-18 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2008-08-01 00:00:00
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更新日期：2008-10-01 00:00:00
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更新日期：2015-03-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2003-10-01 00:00:00
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journal_title：Journal of molecular modeling
pub_type： 杂志文章
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更新日期：2013-12-01 00:00:00
