用W2理论计算苯原子化能
Fully ab initio atomization energy of benzene via W2 theory
摘要：
用W2 h理论{ \em ab initio}计算了苯（C $_6$ H $_6$）在绝对零度时的总原子化能（TAE $_0$）为1306.6 kcal/mol，与实验值1305.7+/-0.7 kcal/mol进行了比较。计算结果包括内壳层关联（7.1 kcal/mol）、标量相对论效应（-1.0 kcal/mol）、原子自旋轨道分裂（-0.5 kcal/mol）和非简谐零点振动能（62.1 kcal/mol）的贡献。涉及的最大规模计算是CCSD/cc-pV 5 Z和CCSD（T）/cc-pVQZ;基组外推占最终结果的6.3 kcal/mol。更近似的方法的性能进行了分析。我们的研究结果表明，即使是苯的大小系统，化学准确的分子原子化能可以得到完全第一性原理计算，而不诉诸校正或参数来自实验。
英文摘要：
The total atomization energy at absolute zero, (TAE$_0$) of benzene, C$_6$H$_6$, was computed fully {\em ab initio} by means of W2h theory as 1306.6 kcal/mol, to be compared with the experimentally derived value 1305.7+/-0.7 kcal/mol. The computed result includes contributions from inner-shell correlation (7.1 kcal/mol), scalar relativistic effects (-1.0 kcal/mol), atomic spin-orbit splitting (-0.5 kcal/mol), and the anharmonic zero-point vibrational energy (62.1 kcal/mol). The largest-scale calculations involved are CCSD/cc-pV5Z and CCSD(T)/cc-pVQZ; basis set extrapolations account for 6.3 kcal/mol of the final result. Performance of more approximate methods has been analyzed. Our results suggest that, even for systems the size of benzene, chemically accurate molecular atomization energies can be obtained from fully first-principles calculations, without resorting to corrections or parameters derived from experiment.
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