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Current-induced bond rupture is a fundamental process in nanoelectronicarchitectures such as molecular junctions and in scanning tunneling microscopymeasurements of molecules at surfaces. The understanding of the underlyingmechanisms is important for the design of molecular junctions that are stableat higher bias voltages and is a prerequisite for further developments in thefield of current-induced chemistry. In this work, we analyse the mechanisms ofcurrent-induced bond rupture employing a recently developed method, whichcombines the hierarchical equations of motion approach in twin space with thematrix product state formalism, and allows accurate, fully quantum mechanicalsimulations of the complex bond rupture dynamics. Extending previous work [J.Chem. Phys. 154, 234702 (2021)], we consider specifically the effect ofmultiple electronic states and multiple vibrational modes. The results obtainedfor a series of models of increasing complexity show the importance of vibroniccoupling between different electronic states of the charged molecule, which canenhance the dissociation rate at low bias voltages profoundly.

Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes