Accurate Ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide

作者：Malyszek Pawel^*; Koput Jacek

来源：Journal of Computational Chemistry, 2013, 34(5): 337-345.

DOI：10.1002/jcc.23137

• hydrogen peroxide
• structure
• potential energy surface
• spectroscopic constants

The accurate ground-state potential energy surface of hydrogen peroxide, H2O2, has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The coreelectron correlation, scalar relativistic, and higher-order valenceelectron correlation effects were taken into account. The adiabatic effects were also discussed. The vibrationrotation energy levels of the H2O2, D2O2, and HOOD isotopologues were predicted, and the experimental vibrational fundamental wavenumbers were reproduced to 1 cm-1 (spectroscopic) accuracy.

• 出版日期2013-2-15