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feynman1965金虫 (正式写手)
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electrostatic potential
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怎么用高斯得到如图的结果？谢谢！ The calculation of the atomic and molecular electrostatic potential energy surfaces was performed using ab initio methods. Geometry optimization and electrostatic potential calculations for Z51 were performed using the GAUSSIAN program16 at the unrestricted Hartree–Fock level using the 6-311g(3df,2p) basis set for N2 and C6H6. For the xenon calculation the LANL2MB frozen core basis set was employed. The criteria for convergence for these calculations was 1026 H. For the calculations of the barrier length for the molecular systems, the symmetry axis incorporating the maximum number of nuclei ~along the NN bond for N2 and through C1 and C4 for C6H6! was used for the onedimensional electrostatic potential. The resulting potentials are shown in Fig. 1 for the cases of the zero-range, Coulombic, xenon, N2, and C6H6 systems. Comparison of the zerorange and Coulomb potentials with the ab initio potentials demonstrates that the Coulomb potential is an appropriate model for the atomic Xe and the diatomic N2 at displacements  1.png [ Last edited by feynman1965 on 2012-11-11 at 16:27 ] |
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2楼2012-11-11 18:08:51
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