Spectroscopic Constants and Molecular Properties of CN~-,SiH~-,PO~-,SO~-,SF~,and SiS~-Density Functional Study

摘要

Spectroscopic constants and molecular properties of selected diatomic anions namely CN~-,SiH~-,PO~-,SO~-,SF ,and SiS~- in their ground states have been studied in detail using the hybrid HF/DF B3LYP method.The consistency of the calculated values has been verified with four different basis sets,with improved quality.The Spectroscopic constants and molecular properties calculated with the aug-cc-pVTZ basis set agree very well with the experimental and theoretical values wherever available.Most of the Spectroscopic constants and molecular properties of the selected diatomic anions,particularly the Spectroscopic constants and molecular properties of SO~- and SiS~- are reported for the first time.