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A 285-pomt multi-reference configuration-interaction involving single and double excitations ( MRS DCI) potential energy surface for the electronic ground state of L12H is determined by using 6-311G (2df,2pd)basis set.A Simons-Parr-Finlan polynomial expansion is used to fit the discrete surface with a x2 of 4.64×106 The equn librium geometry occurs at Rc=0.172 nm and,LiHL1=94.10°.The dissociation energy for reaction I2H(2A)→L12(1∑g)+H(2S) is 243.910 kJ/mol,and that for reaction L12H(2A’)→HL1(1∑) + L1(2S) is 106.445 kl/mol The inversion barrier height is 50.388 kj/mol.The vibrational energy levels are calculated using the discrete variable representation (DVR) method.
A 285-pomt multi-reference configuration-interaction involving single and double excitations (MRS DCI) potential energy surface for the electronic ground state of L12H is determined by using 6-311G (2df, 2pd) basis set. A Simons-Parr-Finlan polynomial expansion is used to fit the discrete surface with a x2 of 4.64 × 106 The equn librium geometry occurs at Rc = 0.172 nm and LiHL1 = 94.10 °. The dissociation energy for reaction I2H (2A) → L12 (1Σg) + The inversion barrier height is 50.388 kJ / mol. The vibrational energy levels are: H (2S) is 243.910 kJ / mol and that for reaction L12H (2A ’) → HL1 (1Σ) + L1 (2S) is 106.445 kl / calculated using the discrete variable representation (DVR) method.