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摘要: 利用QCISD(T)，SAC-CI方法和cc-pVQZ，aug-cc-pVTZ，6-311++G及6-311++G(3df，2pd)基组，对MgH分子的基态X2Σ+，第一简并激发态A2Π和第二激发态B2Σ+的结构进行优化计算.通过对4个基组计算结果进行比较，得出6-311++G(3df，2pd)基组为最优基组.使用
Abstract: The equilibrium geometries of three electronic states X2Σ+，A2Π and B2Σ+ of MgH molecule have been calculated using the SAC-CI and QCISD (T) methods with the basis sets cc-pVQZ，aug-cc-pVTZ，6-311++G and 6-311++G(3df，2pd). Comparing the above mentioned four basis sets，the conclusion is obtained that the basis set 6-311++G (3df，2pd) is the most suitable for the energy calculation of MgH molecule. The whole potential curves for three electronic states are further scanned using QCISD (T)/6-311++G (3df，2pd) method for the ground state and SAC-CI/6-311++G (3df，2pd) method for the excited states. The potential energy functions and relevant spectrum constants ωe，ωexe，Be，αe of these states are obtained by fitting to the Murrell-Sorbie function and the modified Murrell-Sorbie+C6 function，respectively. The results showed that the spectral constants derived from the modified Murrell-Sorbie+C6 function are in very good agreement with the experimental data，and the modified Murrell-Sorbie+C6 function can correctly describe the potential energy function of the ground state and the first degenerate state of MgH molecule.
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