A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems

The quasi-variational quantum chemical protocol and code GENIUSH [E. Matyus et al., J. Chem. Phys. 130, 134112 (2009) and C. Fabri et al., J. Chem. Phys. 134, 074105 (2011)] has been augmented with the complex absorbing potential (CAP) technique, yielding a method for the determination of rovibrational resonance states. Due to the effective implementation of the CAP technique within GENIUSH, the GENIUSH-CAP code is a powerful tool for the study of important dynamical features of arbitrary-sized molecular systems with arbitrary composition above their first dissociation limit. The GENIUSH-CAP code has been tested and validated on the H2He+ cation: the computed resonance energies and lifetimes are compared to those obtained with a previously developed triatomic rovibrational resonance-computing code, D2FOPI-CCS [T. Szidarovszky and A. G. Csaszar Mol. Phys. 111, 2131 (2013)], utilizing the complex coordinate scaling method. A unique feature of the GENIUSH-CAP protocol is that it allows the simple implementat...