AB INITIO CALCULATIONS OF ROTATION-VIBRATION ENERGY LEVELS OF THE WATER MOLECULE WITH NEAR-EXPERIMENTAL ACCURACY |
| 1 | |
| 2014 |
| scientific article | 539.192 | ||
| 168-172 | theoretical molecular spectroscopy, potential energy surface, ab initio methods |
| A high-accuracy ab initio Born-Oppenheimer potential energy surface (BO PES) of the water molecule is calculated taking into account relativistic, adiabatic, quantum electrodynamics and, most importantly, nonadiabatic corrections. By adding three semi-empirical scaling parameters: two correction surfaces to the calculated PES and phenomenologically selected nonadiabatic coefficients, it is possible to achieve a standard deviation of less than 0.1 cm |
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