122
5 Molecular Theory of Local Field
5. Lamoureux G, Roux B (2003) Modeling induced polarization with classical Drude oscillators:
theory and molecular dynamics simulation algorithm. J Chem Phys 119:3025–3039
6. Morita A, Hynes JT (2002) A theoretical analysis of the sum frequency generation spectrum
of the water surface II. Time-dependent approach. J Phys Chem B 106:673–685
7. Morita A, Ishiyama T (2008) Recent progress in theoretical analysis of vibrational sum
frequency generation spectroscopy. Phys Chem Chem Phys 10:5801–5816
8. Morita A, Kato S (1997) Ab initio molecular orbital theory on intramolecular charge polarization: effect of hydrogen abstraction on the charge sensitivity of aromatic and nonaromatic
species. J Am Chem Soc 119:4021–4032
9. Mukamel S (1995) Principles of nonlinear optical spectroscopy. Oxford University Press, New
York
10. Rick SW, Stuart SJ, Berne BJ (1994) Dynamical fluctuating charge force fields: application to
liquid water. J Chem Phys 101:6141–6156
11. Rullmann JAC, van Duijnen PT (1988) A polarizable water model for calculation of hydration
energies. Mol Phys 63:451–475
12. Shiratori K, Morita A (2011) Molecular theory on dielectric constant at interfaces: a molecular
dynamics study of the water/vapor interface. J Chem Phys 134:234705
13. Sprik M, Klein ML (1988) A polarizable model for water using distributed charge sites. J Chem
Phys 89:7556–7560
14. Straatsma TP, McCammon JA (1990) Molecular dynamics simulations with interaction
potentials including polarization. Development of a noniterative method and application to
water. Mol Sim 5:181–192
15. Yu H, van Gunsteren WF (2004) Charge-on-spring polarizable water models revisited: from
water clusters to liquid water to ice. J Chem Phys 121:9549–9564
16. Zhuang X, Miranda PB, Kim D, Shen YR (1999) Mapping molecular orientation and
conformation at interfaces by surface nonlinear optics. Phys Rev B 59:12632–12640
5 Molecular Theory of Local Field
5. Lamoureux G, Roux B (2003) Modeling induced polarization with classical Drude oscillators:
theory and molecular dynamics simulation algorithm. J Chem Phys 119:3025–3039
6. Morita A, Hynes JT (2002) A theoretical analysis of the sum frequency generation spectrum
of the water surface II. Time-dependent approach. J Phys Chem B 106:673–685
7. Morita A, Ishiyama T (2008) Recent progress in theoretical analysis of vibrational sum
frequency generation spectroscopy. Phys Chem Chem Phys 10:5801–5816
8. Morita A, Kato S (1997) Ab initio molecular orbital theory on intramolecular charge polarization: effect of hydrogen abstraction on the charge sensitivity of aromatic and nonaromatic
species. J Am Chem Soc 119:4021–4032
9. Mukamel S (1995) Principles of nonlinear optical spectroscopy. Oxford University Press, New
York
10. Rick SW, Stuart SJ, Berne BJ (1994) Dynamical fluctuating charge force fields: application to
liquid water. J Chem Phys 101:6141–6156
11. Rullmann JAC, van Duijnen PT (1988) A polarizable water model for calculation of hydration
energies. Mol Phys 63:451–475
12. Shiratori K, Morita A (2011) Molecular theory on dielectric constant at interfaces: a molecular
dynamics study of the water/vapor interface. J Chem Phys 134:234705
13. Sprik M, Klein ML (1988) A polarizable model for water using distributed charge sites. J Chem
Phys 89:7556–7560
14. Straatsma TP, McCammon JA (1990) Molecular dynamics simulations with interaction
potentials including polarization. Development of a noniterative method and application to
water. Mol Sim 5:181–192
15. Yu H, van Gunsteren WF (2004) Charge-on-spring polarizable water models revisited: from
water clusters to liquid water to ice. J Chem Phys 121:9549–9564
16. Zhuang X, Miranda PB, Kim D, Shen YR (1999) Mapping molecular orientation and
conformation at interfaces by surface nonlinear optics. Phys Rev B 59:12632–12640