Computational investigation on the ground and low-lying electronic states of PH
کد مقاله : 1276-PHYSCHEM20
زینب بیگلری *، راضیه احمدپور
دانشگاه لرستان
چکیده مقاله:
Ab initio potential energy curves and transition dipole moments have been calculated for the 16 low-lying electronic states including eight triplet states: X3Σ−, 23Σ−, 13Π, 13Δ, 13Σ+, 23Π, 33Σ− and 33Π; three quintet states: 15Σ−, 15Π and 25Σ− and five singlet states: 11Σ−, 11Π, 11Δ, 11Σ+ and 21Π of Phosphorus Hydride, PH, using the multi-reference configuration interaction method with large active space and basis sets. Potential energy and transition dipole moments have been computed from 1.0 a0 to 30.0 a0, and were used to calculate average lifetimes of excited state vibrational levels. The spectroscopic parameters of the bound states were determined.
کلیدواژه ها:
PH; ab initio; potential energy curves; MRCI; dipole moment.
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