Harding Lawrence B, Georgievskii Yuri, Klippenstein Stephen J
Chemical Sciences and Engineering Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.
J Phys Chem A. 2017 Jun 8;121(22):4334-4340. doi: 10.1021/acs.jpca.7b03082. Epub 2017 May 25.
Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).
基于CCSD(T)/cc-pVTZ计算确定了48个与燃烧相关的小分子的全维解析势能面。这些解析势能面已用于非谐零点能的扩散蒙特卡罗计算。将所得的非谐性校正与基于相同电子结构理论水平以及较低水平电子结构方法（B3LYP和MP2）的振动微扰理论结果进行了比较。
