This note reports the potential energy surface of H2S that has been refined by using SCF-CI approach and the high-resolution experimental data. The calculated splitting values of the local mode vibration states pair close to observed values. This vibration state calculation has shown that there are no obvious non-Born Oppenheimer effects occurring in the lower vibration states of the system.
This is a preview of subscription content, log in to check access.
Buy single article
Instant access to the full article PDF.
Price includes VAT for USA
Martin, J. M. L., Faracois, J. P., Gijbels, R., The high levelab initio studies on the H2S molecules in the electronic ground states, J. Mol. Spectrosc Pronicial., 1995, 169: 445.
Bykov, A. D., Naumenko, O. V., Smirnov, M. et al., The high resolution overtone spectrum of H2S under 12500 cm−1, Can. J. Phys., 1994, 72: 989.
Flaud, J. M., Groβkloβ, R., Rai, S. B. et al., The high excited rovibrational states of H2S molecule, J. Mol. Spectrosc., 1995, 172: 275.
Uleniko, O. N., Tolchenov, R. N., Melekhina, E. N. et al., The high resolution overtone spectrum of H2S under 13000 cm−1, J. Mol. Spectrosc., 1995, 170: 397.
Kozin, I. N., Jensen, P., The potential energy surface and the fourfold clustering of the rovibrational energy levels in H2S molecule, Mol. Spectrosc., 1993, 163: 483.
Child, M. S., Vnaumenko, O., Brown, L. R., Local mode axis tilting in H2S, Mol. Phys., 1997, 92: 885.
Vattinent, O., Biennier, P., Campargue, C., Local mode effects on the high resolution overtone spectrum of H2S around 12500 cm−1, J. Mol. Spectroscopy, 1997, 184: 288.
Xie, D. Q., Yan, G. S., A refined potential energy surface of water from the observed vibrational bands, Chem. Phys. Lett., 1996, 248: 409.
Yan, G. S., Xian, H., Xie, D. Q., A refined potential energy surface and the rovibrational states for the electronic ground states of ozone, Mol. Phys., 1998, 93: 863.
Xie, J. K., Yan, G. S., Xie, D. Q., The theoretical study of the rovibrational spectroscopy and the potential energy surface of the H2Se molecule, Chinese Science Bulletin (in Chinese), 1997, 42: 268.
About this article
Cite this article
Xie, J., Yan, G. Theoretical study of the potential energy surface and the highly excited rovibrational spectroscopy of H2S molecule. Chin. Sci. Bull. 46, 650–652 (2001). https://doi.org/10.1007/BF03182826
- potential energy surface
- local mode vibration state
- non-Born Oppenheimer effect