Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments
نویسندگان
چکیده
Sequential Monte Carlo/Quantum Mechanical (S-MC/QM) calculations of the dipole moment of liquid water using extensive and different quantum chemical methods and statistically converged results give an induced dipole moment of 0:74 0:14 D. This corresponds to a dipole moment of liquid water of 2:60 0:14 D, in excellent agreement with the value derived from the dielectric constant and other previous theoretical estimates. Change in multipole moments are also reported using statistically converged MP2/aug-cc-pVQZ calculations. 2003 Elsevier Science B.V. All rights reserved.
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