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Spectroscopic parameters and molecular constants of HI(X1Σ+), DI(X1Σ+) and TI(X1Σ+) isotope molecules
Chinese Physics B
The potential energy curve (PEC) of HI(X 1 Σ + ) molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEC of HI(X 1 Σ + ), the spectroscopic parameters of three isotopes, HI(X 1 Σ + ), DI(X 1 Σ + ) and TI(X 1 Σ + ), are determined in the present work. Fordoi:10.1088/1674-1056/19/12/123501 fatcat:gdi64jlknffrzcev7nri5bzax4