HSbXH (X = N, P, As, Sb, and Bi) isomers in the singlet and triplet states. A theoretical study

•The QCISD/LANL2DZdp computational method was used.•Both trans- and cis-HSbXH would serve as candidates for experimental observation.•As X goes from phosphorus to bismuth, the singlet trans-HSbXH molecule is more stable than its corresponding cis isomer.•These conclusions are based on both the thermodynamic and the kinetic viewpoints.

The lowest singlet and triplet potential energy surfaces for all group 15 HSbXH (X = N, P, As, Sb, and Bi) systems have been explored through ab initio calculations. The geometries of the various isomers were determined at the QCISD/LANL2DZdp level and confirmed to be minima by vibrational analysis. Our model calculations indicate that the relativistic effect on heavier group 15 elements should play an important role in determining the geometries as well as the stability of HSbXH molecules. The results obtained are in good agreement with the available experimental data and allow a number of predictions to be made.

Graphical abstractThe lowest singlet and triplet potential energy surfaces for all group 15 HSbXH (X = N, P, As, Sb, and Bi) systems have been explored through ab initio calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide