title: Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method.
abstract: The improved relaxation method with a complex absorbing potential (CAP) was used to compute resonance states of the formyl radical (HCO) using the Heidelberg multi-configuration time-dependent Hartree (MCTDH) program. To benchmark this approach, the same potential energy surface as was used in three other method development studies was used here. It was found that the MCTDH-based approach was able to accurately and efficiently compute 90 resonance states up to more than 1 eV above the dissociation limit. Extremely close agreement was obtained for energies and widths (lifetimes) calculated using MCTDH compared with those reported previously for three other CAP-based approaches that separately involved filter-diagonalization, a preconditioned complex-symmetric Lanczos algorithm, and a non-Hermitian real-arithmatic Lanczos method. The high accuracy achieved in this benchmark study supports the applicability of MCTDH to the study of resonances in larger systems in which increased dimensionality makes the efficiency of MCTDH advantageous.
authors.affiliation: Department of Chemistry, Missouri University of Science and Technology , Rolla, Missouri 65409, United States.
authors.forename: Steve Alexandre
authors.initials: SA
authors.lastname: Ndengué
authors.affiliation: Department of Chemistry, Missouri University of Science and Technology , Rolla, Missouri 65409, United States.
authors.forename: Richard
authors.initials: R
authors.lastname: Dawes
authors.affiliation: CTMM, Institut Charles Gerhardt, UMR 5253, Univeristé de Montpellier II, Place Eugène Bataillon , 34095 Montpellier, France.
authors.forename: Fabien
authors.initials: F
authors.lastname: Gatti
authors.affiliation: Theoretische Chemie, Physikalisch-Chemisches Institut, Im Neuenheimer Feld 229, Universität Heidelberg , 69120 Heidelberg, Germany.
authors.forename: Hans-Dieter
authors.initials: HD
authors.lastname: Meyer