An accurate many-body expansion potential energy surface for SiH2 (11 A′) using a switching function formalism
Physical Chemistry Chemical Physics(2022)
摘要
The two potential energy curves for H–H bond stretching when r1 = 25 a0 at the MRCI(Q)/AV(Q+d)Z level dissociate inconsistently. A switching function formalism has been utilized to warrant the correct behavior at the Si (1D) + H2 (X1Σ+g) dissociation channels.
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