Ab Initio Potential Energy Surfaces for Both the Ground (𝑋¹𝐴^′) and Excited (𝐴¹𝐴^′′) Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

Figure 1

Contour plots of the potential energy surface of HSiBr(𝑋¹𝐴^′) in the internal coordinates. (a) Contour plot at 𝑅_HSi=2.869𝑎₀. (b) Contour plot at 𝑅_SiBr=4.257𝑎₀. (c) Contour plot at 𝜃=93.9^∘. Contours are spaced by 0.3 eV with the zero defined at the HSiBr(𝑋¹𝐴′) minimum.

(a)

(b)

(c)