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A CASSCF/CASPT2 investigation on electron detachments from ScSi n − (n = 4–6) clusters

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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.

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Acknowledgment

This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 104.06-2016.16.

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Authors and Affiliations

  1. Theoretical and Physical Chemistry Division, Dong Thap University, 783-Pham Huu Lau, Ward 6, Cao Lanh City, Dong Thap, Vietnam

    Minh Thao Nguyen, Quoc Tri Tran & Van Tan Tran

  2. Department of Chemistry, University of Science, Vietnam National University - Ho Chi Minh City, 227 Nguyen Van Cu, District 5, Ho Chi Minh City, Vietnam

    Minh Thao Nguyen

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Correspondence to Van Tan Tran.

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Nguyen, M.T., Tran, Q.T. & Tran, V.T. A CASSCF/CASPT2 investigation on electron detachments from ScSi n − (n = 4–6) clusters. J Mol Model 23, 282 (2017). https://doi.org/10.1007/s00894-017-3461-2

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