Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/21850
Title: An investigation on the electronic structures of diatomic VSi 0/-/+ clusters by CASSCF/CASPT2 method
Authors: Nguyen, Minh Thao
Nguyen, Thi Hong Hanh
Tran, Thanh Tuan
Tran, Quoc Tri
Tran, Van Tan
Keywords: VSi 0/-/+ clusters
CASSCF/CASPT2 method
Electronic states
Ionization energy
Electron affinity
Issue Date: 2018
Series/Report no.: Vietnam Journal of Chemistry;No 56 .- Page.483-487
Abstract: Multiconfigurational CASSCP/CASPT2 method is carried out to investigate the geometrical and electronic structures of diatomic vsi 0/-/+ clusters. The potential energy profiles of the electronic states are built based on the CASPT2 single-point energies. From the potential energy profiles, the bond distances, vibrational frequencies, and relative energies of the electronic states are detennined. The ionization energy and electron affinity of the neutral cluster are calculated. All the results presented in this work are important to explain the spectroscopic data of vsi 0/-/+ clusters.
URI: http://dspace.ctu.edu.vn/jspui/handle/123456789/21850
ISSN: 2525-2321
Appears in Collections:Vietnam Journal of Chemistry

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