Our recent work on potential energy surfaces include (with D. Xie)

         OClO.1

         CS2.2

         O3.3,4

         HCN.5

         HArF.6

         HCCH.7

         HO2.8

         MgH2 and HgH2.9,10

References:

1.         Xie, D. & Guo, H. A refined near-equilibrium potential energy surface and absorption spectrum of OClO(A2A2). Chem. Phys. Lett. 307, 109 (1999).

2.         Zhou, C., Xie, D., Chen, R., Yan, G., Guo, H., Tyng, V. & Kellman, M. E. Quantum calculation of highly excited vibrational energy levels of CS2(X) on a new empirical potential energy surface and semiclassical analysis of 1:2 Fermi resonances. Spectrochim. Acta A58, 727 (2002).

3.         Xie, D., Guo, H. & Peterson, K. A. Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone. J. Chem. Phys. 112, 8378 (2000).

4.         Xie, D., Guo, H. & Peterson, K. A. Ab initio characterization of low-lying triplet state potential energy surfaces and vibrational frequencies in the Wulf band of ozone. J. Chem. Phys. 115, 10404 (2001).

5.         Xu, D., Xie, D. & Guo, H. A new ab initio potential energy surface of HCN and the predissociative resonances of HCN and DCN. Chem. Phys. Lett. 345, 517 (2001).

6.         Li, H., Xie, D. & Guo, H. An ab initio potential energy surface and predissociative resonances of HArF. J. Chem. Phys. 120, 4273 (2004).

7.         Xu, D., Guo, H., Zou, S. & Bowman, J. M. A scaled ab initio potential energy surface for acetylene and vinylidene. Chem. Phys. Lett. (2003).

8.         Xu, C., Xie, D., Zhang, D. H., Lin, S. Y. & Guo, H. A new ab initio potential energy surface of HO2(X2A') and quantum studies of HO2 vibrational spectrum and rate constants for the H + O2 <-> O + OH reactions. J. Chem. Phys. 122, 244305 (2005).

9.         Li, H., Xie, D. Q. & Guo, H. An ab initio potential energy surface and vibrational states of MgH2(11A'). J. Chem. Phys. 121, 4156 (2004).

10.       Li, H., Xie, D. Q. & Guo, H. A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(11A'). J. Chem. Phys. 122, 144314 (2005).