CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions | Zendy

Butong Li | Zendy; Lulin Li | Zendy; Yu Wang | Zendy; Peng Ju | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions

Author(s) -

Butong Li,

Lulin Li,

Yu Wang,

Peng Ju

Publication year - 2020

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.0c01883

Subject(s) - complete active space , ion , chemistry , atomic physics , excited state , radical ion , perturbation theory (quantum mechanics) , ionization , ionization energy , computational chemistry , physics , density functional theory , basis set , quantum mechanics , organic chemistry

The complete active space (CASSCF) and the multiconfiguration second-order perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss basis sets are performed for several electronic states of the methylthio neutral radical and its cation and anion. Twenty-two electronic states are optimized in the C s point group. Through the vertical promotion calculations, the absorption spectral is simulated for the neutral radical. Furthermore, through the energy comparison between the neutral radical and relative ions, the ionization energy and the electronic absorption energy are understood adiabatically.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research