A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

作者：Lodi Lorenzo; Tennyson Jonathan^*; Polyansky Oleg L

来源：Journal of Chemical Physics, 2011, 135(3): 034113.

DOI：10.1063/1.3604934

A highly accurate, global dipole moment surface (DMS) is calculated for the water molecule using ab initio quantum chemistry methods. The new surface is named LTP2011 and is based on all-electron, internally contracted multireference configuration interaction, including size-extensivity corrections in the aug-cc-pCV6Z basis set. Dipoles are computed as energy derivatives and small corrections due to relativistic effects included. The LTP2011 DMS uses an appropriate functional form that guarantees qualitatively correct behaviour even for most high energies configuration (up to about 60 000 cm(-1)), including, in particular, along the water dissociation channel. Comparisons with high precision experimental data show agreement within 1% for medium-strength lines. The new DMS and all the ab initio data are made available in the supplementary material.

• 出版日期2011-7-21