2026-10-11T03:06:14Z https://data.mendeley.com/oai

oai:data.mendeley.com/9gftxjs4yk.1 2021-08-06T14:13:47Z

Ballantyne, John SpectrumSDT: A program for parallel calculation of coupled rotational-vibrational energies and lifetimes of bound states and scattering resonances in triatomic systems Mendeley Data We present SpectrumSDT – a program for calculations of energies and lifetimes of bound rotational-vibrational states below and scattering resonances above the dissociation threshold on a global potential energy surface of a triatomic system, which may include stable molecules, weekly-bound van-der-Waals complexes, and unbound atom + diatom scattering systems. Large-amplitude vibrational motion is treated explicitly using hyper-spherical coordinates. Three options for the rotational-vibrational interaction are supported: uncoupled (symmetric top rotor), partially coupled (to include interaction between several nearest states only) and full-coupled (vibrating asymmetric-top rotor). In addition to energies and lifetimes, SpectrumSDT is able to integrate ro-vibrational wave functions over the user-defined regions of potential energy surface, which helps to classify these states. In this release of the code, SpectrumSDT is limited to ABA-type molecules with wave functions that do not extend into the regions near Eckart singularities. Computational Physics Scattering Gayday, Igor Teplukhin, Alexander Moussa, Jonathan Babikov, Dmitri Dataset doi:10.17632/9gftxjs4yk.1 oai:data.mendeley.com/9gftxjs4yk.1 GNU Public License Version 3 http://www.gnu.org/licenses/gpl-3.0.en.html https://data.mendeley.com/datasets/9gftxjs4yk 2021-08-06T14:13:47Z