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A new ab initio ground-state dipole moment surface for the water molecule.

Abstract:

A valence-only (V) dipole moment surface (DMS) has been computed for water at the internally contracted multireference configuration interaction level using the extended atom-centered correlation-consistent Gaussian basis set aug-cc-pV6Z. Small corrections to these dipole values, resulting from core correlation (C) and relativistic (R) effects, have also been computed and added to the V surface. The resulting DMS surface is hence called CVR. Interestingly, the C and R corrections cancel out e...

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Publication status:
Published

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Publisher copy:
10.1063/1.2817606

Authors


Tolchenov, RN More by this author
Tennyson, J More by this author
Lynas-Gray, AE More by this author
Shirin, SV More by this author
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Journal:
The Journal of chemical physics
Volume:
128
Issue:
4
Pages:
044304
Publication date:
2008-01-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:45b31382-e1cd-4971-bb3e-1d03ca660e38
Source identifiers:
315139
Local pid:
pubs:315139

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