Abstract

Computational Study of H-A-X (A = Group Two Atoms, X = F, Cl, Br) Molecules

Author(s): C. Yohannan Panicker, S. Deepthi, Hema Tresa Varghese and Y. Sheena Mary

Theoretical calculations at the HF and DFT levels of theory were performed on the H-A-X (A = group two atoms, X = F, Cl, Br) molecules. The vibrational wavenumbers, bond lengths, infrared intensities and Raman activities are reported. The study predicts that H-Be-X and H-Mg-X are stable while H-Ca-X is unstable.