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Potential Energies of Electronic States X3Σg- and A3Σu- of a B2 Molecule
XIE An-dong, ZHU Zheng-he
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2006, 23 (5): 594-598.  
Abstract206)      PDF (293KB)(980)      
The energies,equilibrium geometries and harmonic frequencies of the ground state X3Σg- and the first excited state A3Σu- of a B2 molecule are calculated using the GSUM(Group Sum of Operators) method of SAC/SAC-CI with the basic sets(D95(d),) 6-311g** and cc-PVTZ.It is found that the basis set D95(d) is suitable for the energy calculation of a B2 molecule.The potential curves are scanned using the SAC/D95(d) method for the ground state and the SAC-CI/D95(d) methods for the excited states.A least square is fitted to a Murrell-Sorbie function.The spectroscopy constants(Be,αe,ωe,and ωeχe) are calculated which are in good agreement with experiment.It is believed that the Murrell-Sorbie function and the SAC/SAC-CI method are suitable not only for the ground state,but also for low-lying excited states.
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