0 votes
23 views
ago in Computational Chemistry by (139k points)
What is the dipole moment of the water molecule calculated using ab initio methods?

1 Answer

0 votes
ago by (290 points)
The dipole moment of a water molecule calculated using ab initio methods can vary depending on the level of theory and basis set used in the calculations. However, a commonly reported value for the dipole moment of water using ab initio methods is approximately 1.85 Debye. This value is obtained using high-level quantum chemistry calculations, such as the coupled-cluster method with single, double, and perturbative triple excitations  CCSD T   and a large basis set. Keep in mind that the experimental value for the dipole moment of water is around 1.85 Debye as well, so the ab initio calculations provide a good agreement with the experimental data.
Welcome to Sarvan Science Q&A, where you can ask questions and receive answers from other members of the community.
...