| The potential energy function of diatomic molecular system,as the basis of the study of the potential energy function of atomic molecular system,has a wide range of theoretical significance.By studying and analyzing the molecular potential energy function,we can get the spectral properties,mechanical properties,chemical properties and other properties of molecules.Molecular potential energy curve and analytical form is one of the indispensable research directions in atomic and molecular physics.The main research work in this paper is the potential energy function,spectral constants and transition characteristics of CS radical and CS+ion,especially the Franck Condon factor,transition dipole moments and radiation lifetime of each vibrational state.Numerous experimental and theoretical investigations studied the transition properties of the A1?X1?+ system of carbon monosulfifide.However,only a few transition properties are currently available except for the A1? state.Therefore,this study calculated the properties of the dipole-allowed transitions arising from the 11?-,11?,21?+,a3?,13?+,d3?,and e3?-states and the spin-forbidden transition from the a3? to the X1?+ state.The radiative lifetimes were approximately 10 ns for the 21?+state,10?s for the e3?state,10-100 ?s for the d3? state,and 10-1000 ?s for the 13?+ state.The emissions from the 21?+-Xi?+system were strong.The radiative lifetimes were of the order of 0.1-1000 ms for the 11?state and 0.1-105 ms for the 11?-state.The lower the vibrational level of the 11? and 11?-states was,the longer the radiative lifetime became,suggesting that the spontaneous emissions arising from the lower vibrational levels of the two states were diffiffifficult to be measured through spectroscopy.The radiative lifetimes were of the order of l-10 and 1 ms for the a3?1 and a3?0+states,respectively;whereas those of the a3?2 and a3?0states were extremely long.The radiative-lifetime distribution varying with the rotational angular quantum number J was investigated at J?70 for a particular vibrational level of the 11?-,11?,21?+,a3?,13?+,d3?,e3?-,a3?1,and a3?0+states.The transition dipole moments of the dipole-allowed transitions between the X2?+,A2?,B2?+,22?,12?-,and C2? states of the carbon monosulfide cation were calculated using the complete active space self-consistent field method,followed by the internally contracted multireference configuration interaction approach.The transition dipole moments of the spin-forbidden transitions from the a4?+state to the a4?+and A2? states were computed.The radiative lifetimes were of the order of 1-10 ?s,100 ns,1?s,10100 ?s and 1-10 ?s for the A2?,B2?+,22?,12?-and C2? states,respectively.The transition frequencies,Einstein A coefficients,and Franck-Condon factors of all these spontaneous vibronic emissions from these systems were calculated.The emissions from the A2?-X2?+B2?+-X2?+,B2?+-A2?,22?-A2?and C2?-A2? systems were strong,suggesting that the 22?state could be measured in a spectroscopy experiment via 22?-A2? transition.Those from the 22?-B2?+,12?-22? and C2?-22? systems were weak.The radiative lifetimes of the a4?+1/2 and a4?+3/2 states were approximately 10 ms.Among these spin-forbidden transitions,the emissions from the a4?+3/2-A2?3/2 system were relatively strong.The radiative-lifetime distribution of each vibrational level versus the rotational quantum number was evaluated for the A2?,B2?+,22?,12?-,C2? and a4?+ states.Therefore,this paper systematically studied the spectral constants of CS radicals and CS+ions,and compared with the relevant experimental and theoretical values reported in the previous literature,we found that they are in good agreement with the experimental results,indicating our calculated results.It is accurate and reliable.At the same time,the spectral constants and transition characteristics of each molecule's state are also reported,which fills the gaps in this research and provides important theoretical guidance for further experimental research. |
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