Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3604934
Keywords
-
Funding
- UK Natural Environment Research Council (NERC)
- Royal Society
- Engineering and Physical Sciences Research Council [EP/E043674/1] Funding Source: researchfish
- Natural Environment Research Council [NE/F01967X/1] Funding Source: researchfish
- EPSRC [EP/E043674/1] Funding Source: UKRI
- NERC [NE/F01967X/1] Funding Source: UKRI
Ask authors/readers for more resources
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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3604934]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available