화학공학소재연구정보센터
Chemical Physics Letters, Vol.369, No.3-4, 345-353, 2003
Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments
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. (C) 2003 Elsevier Science B.V. All rights reserved.