| Literature DB >> 15260605 |
Qian Peng1, Yubin Wang, Bing Suo, Qizhen Shi, Zhenyi Wen.
Abstract
The potential energy surfaces have been constructed for the 1A', 3A', and 3A" states of HBO by using the multireference perturbation theory with the basis set cc-pVTZ (6d,10f). Two stationary points and a transition state have been characterized on all the three surfaces, which are in good agreement with available experiments and previous calculations. The interconversion pathways from metastable boron hydroxide BOH to the considerably more stable HBO are expounded based on the nature of the surfaces.Entities:
Year: 2004 PMID: 15260605 DOI: 10.1063/1.1760746
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488