Rotation-vibration energy levels from recent potential energy surfaces for the ground electronic states of NO2 and H2O

Abstract

Using recently published potential energy surfaces, rovibrational energy levels are computed for the ground electronic states of H2O and NO2, using three-dimensional discrete variable representation (DVR) algorithms. Calculations are presented for H2O to demonstrate the accuracy of these algorithms. In the case of NO2, comparisons with previous calculations are made as a test for the accuracy of the new potential energy surface. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 535–540, 2000