1 College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
2 College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China
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History+
Received
Revised
Published
2006-06-26
1900-01-01
2007-06-15
Issue Date
2007-06-15
Abstract
The reasonable dissociation limit for the G1Πg
state of dimer 7Li2 is determined. The equilibrium internuclear distance, dissociation energy, harmonic frequency, vibrational
zero energy, and adiabatic excitation energy are calculated using
a symmetry-adapted-cluster configuration-interaction method in
complete active space in Gaussian03 program package at such numerous
basis sets as 6-311++G, 6-311++G(2df,2pd), 6-311++G(2df,p), cc-PVTZ,
6-311++G(3df,3pd), CEP-121G, 6-311++G(2df,pd), 6-311++G(d,p),6-311G(3df,3pd),
D95(3df,3pd), 6-311++G(3df,2p), 6-311++G(2df), 6-311++G(df,pd) D95V++, and DGDZVP. The complete potential energy curves are obtained at these sets over a wide internuclear distance range and have least squares fitted to Murrell-Sorbie function. The conclusion
shows that the basis set 6-311++G(2df,p) is a most suitable one
for the G1Πg
state. At this basis set, the calculated spectroscopic constants Te, De,
E0, Re,
ωe,
ωeχe, αe, and Be are of 3.9523 eV, 0.813 06 eV, 113.56 cm-1, 0.320 15 nm, 227.96 cm-1, 1.6928 cm-1, 0.004 436 cm-1, and 0.4689 cm-1, respectively, which are in good agreement with measurements whenever available. The total 50 vibrational levels and corresponding inertial rotation constants are for the first time calculated and compared with
available RKR data. And good agreement with measurements is obtained.
SHI De-Heng, MA Heng, SUN Jin-Feng, et al. , {{custom_author.name_en}}et al.
Accurate Analytic Potential Energy Function and Spectroscopic Study for G1Πg State of Dimer 7Li2[J]. Communications in Theoretical Physics, 2007, 47(06): 1114-1120