Chemical Physics Letters, Vol.645, 15-19, 2016
Calculating rovibrationally excited states of H2D+ and HD2+ by combination of fixed node and multi-state rotational diffusion Monte Carlo
In this work the efficacy of a combined approach for capturing rovibrational coupling is investigated. Specifically, the multi-state rotational DMC method is used in combination with fixed-node DMC in a study of the rotation vibration energy levels of H2D+ and HD2+. Analysis of the results of these calculations shows very good agreement between the calculated energies and previously reported values. Where differences are found, they can be attributed to Coriolis couplings, which are large in these ions and which are not fully accounted for in this approach. (C) 2015 Elsevier B.V. All rights reserved.