MCTDH study on vibrational states of the CO/Cu(100) system
作者： Qingyong Meng , Hans-Dieter Meyer
DOI: 10.1063/1.4826258
关键词: Hamiltonian (quantum mechanics) 、 Excited state 、 Atomic physics 、 Hartree 、 Bond length 、 Potential energy surface 、 Chemistry
摘要: Full (6D) and reduced (4D 2D) dimensional multiconfiguration time-dependent Hartree (MCTDH) calculations for the vibrational fundamentals overtones of CO/Cu(100) system are carried out using recently reported [R. Marquardt, F. Cuvelier, R. A. Olsen, E. J. Baerends, C. Tremblay, P. Saalfrank, Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES). To efficiently perform MCTDH with Heidelberg package (http://mctdh.uni-hd.de), SAP-PES is first refitted in a sum-of-products form. Then extensive carefully performed including thorough convergence checks to ensure accuracy our results. improved-relaxations and/or block-improved-relaxations then obtain ground excited states CO/Cu(100). In addition, we investigate frustrated rotation (R mode) vertical CO–Cu stretch (S mode), as well C–O stretch, 4D Hamiltonian, which includes distance between CO th...
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