Ab initio electronic structure calculations are reported for low-lying electronic states,X ~1Σ^+and A ~1Π of the N_2F^+ molecule.Geometric parameters for the ground state X ~1Σ^+ are predicted by means of mul- tire...Ab initio electronic structure calculations are reported for low-lying electronic states,X ~1Σ^+and A ~1Π of the N_2F^+ molecule.Geometric parameters for the ground state X ~1Σ^+ are predicted by means of mul- tireference single and double excitation configuration interaction(MRSDCI)calculations with a double zeta plus polarization(DZ+P)basis set.Vertical excitation energy for these two electronic states is determined using MRSDCI/DZ+P calculations at the ground state equilibrium geometry.The oscillator strength for the X^1Σ+→ A ~1Π transition and the radiative lifetime for the A^1Π state are calculated based on the MRSDCI wavefunc- tions.展开更多
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 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.展开更多
文摘Ab initio electronic structure calculations are reported for low-lying electronic states,X ~1Σ^+and A ~1Π of the N_2F^+ molecule.Geometric parameters for the ground state X ~1Σ^+ are predicted by means of mul- tireference single and double excitation configuration interaction(MRSDCI)calculations with a double zeta plus polarization(DZ+P)basis set.Vertical excitation energy for these two electronic states is determined using MRSDCI/DZ+P calculations at the ground state equilibrium geometry.The oscillator strength for the X^1Σ+→ A ~1Π transition and the radiative lifetime for the A^1Π state are calculated based on the MRSDCI wavefunc- tions.
基金Project supported by the National Natural Science Foundation of China (grant No. 29673029)by the Special Doctoral Research Foundation of the State Education Commission of China
文摘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.
