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zhuysh05铁杆木虫 (职业作家)
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[求助]
求助一段话翻译，请懂计算化学的虫虫帮忙！谢谢~
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| Geometries, energies, and first- and second-energy derivatives of all of the stationary points found here were fully optimized by hybrid density functional theory (DFT) using the GAUSSIAN 09 program suite.[12] For the DFT calculations, we used the hybrid gradient-corrected exchange functional of Lee, Yang, and Parr.[13], [14] The 6-31G[15]basis set with polarization (d and p) were selected for all the atoms except Palladium, for which the Stuttgart-Dresden effective core potential[16] was utilized to accurately account for relativistic effects and to substantially reduce the number of electrons in the system. Vibrational frequency calculations done at the B3LYP/6-31G (d, p) level of theory were used to characterize all of the stationary points as either minima (the number of imaginary frequencies (NIMAG=0) or transition states (NIMAG=1)). The relative energies are, thus, corrected for the vibrational zero-point energies (ZPE, not scaled). |
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zhuysh05
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2楼2014-04-23 23:46:18
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3楼2014-04-24 20:44:36