The potential energy surface of hypochlorous acid, HOCl, has been determined from large-scale ab initio calculations using the coupled-cluster method CCSD(T), with basis sets of quadruple- and quintuple-zeta quality.
Published: June 9, 2021
Citation
Koput J., and K.A. Peterson. 1998.The Ab Initio Potential Energy Surface and Spectroscopic Constants of HOC1.Chemical Physics Letters 283, no. 3-4:139-146.PNNL-SA-32895.doi:10.1016/S0009-2614(97)01348-1