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An investigation on the electronic structures of diatomic VSi 0/−/+ clusters by CASSCF/CASPT2 method
Author(s) -
Thao Nguyen Minh,
Hanh Nguyen Thi Hong,
Tuan Tran Thanh,
Tri Tran Quoc,
Van Tan Tran
Publication year - 2018
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.201800034
Subject(s) - diatomic molecule , atomic physics , ionization energy , cluster (spacecraft) , electronic structure , chemistry , ionization , electron affinity (data page) , bond length , potential energy , coupled cluster , molecular physics , computational chemistry , physics , molecule , ion , organic chemistry , computer science , programming language
Multiconfigurational CASSCF/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 determined. 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