New ab initio potential energy surface for the (HOCO+-He) van der Waals complex.

A three-dimensional potential energy surface has been calculated for the ground electronic state of the HOCO+–He system. The calculations were performed at the coupled electron pair approximation level with an extended basis set which ensures a balance between accuracy and feasability. The validity of the method and of the basis set was tested through calculations of the polarizability of the He atom and of the spectroscopic constants of the HOCO+ ion. The calculated potential energy surface has been fitted to a spherical harmonic expansion to facilitate calculations of rotational excitation of HOCO+ by collisions with He.© 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]