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

Table 1

Geometrical parameters for the ground and excited states of HSiBr.

Electronic state	Method	𝑅𝑒(HSi) (Å)	𝑅𝑒(SiCl) (Å)	𝜃𝑒(HSiCl) (^˚)
𝑋^1𝐴^′	CCSD(T)/AVQZ^a	1.518	2.253	93.9
	B3LYP/6-311G(3df,3pd)^b	1.524	2.2674	94.3
	Expt.^c	1.561	2.231	102.9
	Expt.^d	1.518	2.237	93.4
	Expt.^b	1.503	2.235	92.8
𝐴^1𝐴^′′	CAS/MRCI +Q/AVQZ^a	1.499	2.219	117.7
	B3LYP/6-311G(3df,3pd)^b	1.5014	2.2339	115.9
	Expt.^c	1.499	2.208	116.6
	Expt.^d	1.497	2.208	116.4

^aThis work.
^bReference [13].
^cReference [3].
^dReference [8].