화학공학소재연구정보센터
Journal of Chemical Physics, Vol.107, No.18, 7428-7432, 1997
Quantum effects and the excess proton in water
The influence of nuclear quantum effects on the excess proton in water is examined through quantum dynamical computer simulations. Results are presented for the isotope effects on both the proton exchange process and the infrared absorption spectrum. A critical assessment of the accuracy of density-functional-theory-based molecular dynamics simulation methods for addressing this problem is also given. (C) 1997 American Institute of Physics.