Theoretical study of the spectroscopic constants of low - lying states of Ga 2 1
نویسندگان
چکیده
Spectroscopic constants for the ground and low-lying excited electronic states of the Ga2 molecule have been studied using MRSDCI and MRCPA methods with an extensive basis set of Gaussian-type functions. In this study, we are going to present spectroscopic constants and potential energy curves for the ground Pu and the excited Sg , Sg , Pu, Dg, 2Sg and Su states, in which electron correlation between semi-valence (3d) and valence (4s,4p) and among valence electrons is taken into account. Our calculated vibrational frequency for the ground state, Pu, is 175 cm 21 by CISD with Davidson's correction and 170 cm by MRCPA, which are in good agreement with the experimental value of 180 cm. The dissociation energy for the ground state, reported to be 1.28 eV, compares well with the experimental value of 1.4 eV. Avoided crossing between the two lowest Sg 1 states was properly described by MRCPA. q 1998 Elsevier Science B.V. All rights reserved.
منابع مشابه
Electronic states of SnS and SnS+: a configuration interaction study.
Ab initio based multireference configuration interaction calculations are carried out for SnS and its monopositive ion using effective core potentials. Potential energy curves and spectroscopic constants of the low-lying states of SnS and SnS+ are computed. The ground-state dissociation energies of the neutral and ionic species are about 4.71 and 2.86 eV, respectively which compare well with th...
متن کاملAb initio configuration interaction study of the low-lying electronic states of InF
Electronic structure and spectroscopic properties of the low-lying electronic states of InF have been determined from the relativistic configuration interaction calculations. Potential energy curves of 18 K–S states have been constructed. spectroscopic constants (re, Te, xe) of 10 states are estimated and compared with the experimental and other theoretical values. The effects of d(In)-electron...
متن کاملTheoretical Study on the Kinetics of the Reaction of C2H with C2H2
In this theoretical research, the mechanism of the C2H + C2H2 reaction is studied by high-level quantum-chemical methods and kinetics of the reaction is investigated by statistical rate theories. High-level electronic structure calculation methods including M06-2X, CCSD(T), CBS-Q and G4 methods are employed to explore the doublet potential energy surface of the reaction and compute the molecula...
متن کاملSpectroscopic properties and potential energy curves of low-lying electronic states of RuC.
The RuC molecule has been a challenging species due to the open-shell nature of Ru resulting in a large number of low-lying electronic states. We have carried out state-of-the-art calculations using the complete active space multiconfiguration self-consistent field followed by multireference configuration interaction methods that included up to 18 million configurations, in conjunction with rel...
متن کاملTheoretical investigation of the molecular structure and transition dipole moments of the NaK low lying electronic states
The electronic structure and the spectroscopic constants of the low lying electronic states of the NaK ionic molecule have been determined through using an ab initio approach involving a non-empirical pseudopotential for the Na and K cores and core valence correlation correction. The potential energy of nearly 26 electronic states of R, P, and D symmetries has been calculated up to their dissoc...
متن کامل