Intermolecular electron density modulations in water and their effects on the far-infrared spectral profiles at 6 THz

Journal of Physical Chemistry B

Volumn 115, Issue 20, 2011, Pages 6636-6643

  Torii, Hajime ^a  

^a SHIZUOKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; MODULATION; MOLECULAR DYNAMICS;

CHARGE FLUX; CLASSICAL MOLECULAR DYNAMICS; ELECTRON DENSITIES; ELECTRONIC MOTIONS; FAR-INFRARED; HYDROGEN-BONDED WATER MOLECULES; INFRARED INTENSITY; LIQUID SYSTEM; MOLECULAR MOTIONS; MOLECULAR TRANSLATIONS; SPECTRAL PROFILE; SPECTRAL SIMULATIONS; STRETCHING MODES; TERAHERTZ FREQUENCIES; VIBRATIONAL BANDS;

ELECTRONS;

EID: 79958176355     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp201695b     Document Type: Article

References (46)

1. Walrafen, G. E. J. Chem. Phys. 1964, 40, 3249-3256.
2. Bertie, J. E.; Lan, Z. Appl. Spectrosc. 1996, 50, 1047-1057.
3. Torii, H. In Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations; Samios, J., Durov, V. A., Eds.; Kluwer: Dordrecht, The Netherlands, 2004; pp 343-360.
4. Woutersen, S.; Bakker, H. J. Nature 1999, 402, 507-509.
5. Cowan, M. L.; Bruner, B. D.; Huse, N.; Dwyer, J. R.; Chugh, B.; Nibbering, E. T. J.; Elsaesser, T.; Miller, R. J. D. Nature 2005, 434, 199-202.
6. Perchard, C.; Perchard, J. P. J. Raman Spectrosc. 1975, 3, 277-302.
7. Musso, M.; Torii, H.; Ottaviani, P.; Asenbaum, A.; Giorgini, M. G. J. Phys. Chem. A 2002, 106, 10152-10161.
8. Murphy, W. F.; Bernstein, H. J. J. Phys. Chem. 1972, 76, 1147-1152.
9. Scherer, J. R.; Go, M. K.; Kint, S. J. Phys. Chem. 1974, 78, 1304-1313.
10. Walrafen, G. E. J. Chem. Phys. 2005, 122, 174502.
11. Torii, H. J. Phys. Chem. A 2006, 110, 9469-9477.
12. Torii, H. J. Mol. Liq. 2007, 136, 274-280.
13. Jansen, T. l. C.; Auer, B. M.; Yang, M.; Skinner, J. L. J. Chem. Phys. 2010, 132, 224503.
14. Torii, H. J. Phys. Chem. B 2010, 114, 13403-13409.
15. The term "charge flux" is used for a change in the electric charge density induced by a molecular motion. As for the intramolecular component, this term was used, e.g., in: Decius, J. C. J. Mol. Spectrosc. 1975, 57, 348-362
16. It is extended to the intermolecular context in ref 14 and in: Torii, H. J. Chem. Phys. 2010, 133, 034504.
17. Zhang, C.; Durbin, S. M. J. Phys. Chem. B 2006, 110, 23607-23613.
18. Heyden, M.; Havenith, M. Methods 2010, 52, 74-83.
19. Heyden, M.; Sun, J.; Funkner, S.; Mathias, G.; Forbert, H.; Havenith, M.; Marx, D. Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 12068-12073.
20. Guillot, B. J. Chem. Phys. 1991, 95, 1543-1551.
21. Paesani, F.; Xantheas, S. S.; Voth, G. A. J. Phys. Chem. B 2009, 113, 13118-13130.
22. Madden, P. A.; Impey, R. W. Chem. Phys. Lett. 1986, 123, 502-506.
23. Harder, E.; Eaves, J. D.; Tokmakoff, A.; Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 11611-11616.
24. Fanourgakis, G. S.; Xantheas, S. S. J. Chem. Phys. 2008, 128, 074506.
25. Sharma, M.; Resta, R.; Car, R. Phys. Rev. Lett. 2005, 95, 187401.
26. Chen, W.; Sharma, M.; Resta, R.; Galli, G.; Car, R. Phys. Rev. B 2008, 77, 245114.
27. Lenz, A.; Ojamäe, L. J. Phys. Chem. A 2006, 110, 13388-13393.
28. The extent of intramolecular polarization of a molecule in the cluster is different from that of an isolated molecule, and this effect remains in δ(∂F(el)(r)/∂Xζ[m]). This situation is inevitable as far as the electron density is calculated in a selfćonsistent way. However, this does not affect the main subject of the present study, that is, the importance of the intermolecular charge flux in the dipole derivatives.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision D.01; Gaussian, Inc.: Wallingford, CT, 2004.
30. Jorgensen, W. L.; Madura, J. D. Mol. Phys. 1985, 56, 1381-1392.
31. Mahoney, M. W.; Jorgensen, W. L. J. Chem. Phys. 2000, 112, 8910-8922.
32. 2O)N-1 withN=28or 30]. In calculating δ(∂F(el)(r)/∂QOH[1a]), to clearly see the effect of hydrogen bonding, the motions of the molecules other than molecule 1 (which are very small because they are deuterated, but not exactly 0) are frozen (also as described in ref 14).
33. Thompson, W. H.; Hynes, J. T. J. Am. Chem. Soc. 2000, 122, 6278-6286.
34. Corcelli, S. A.; Skinner, J. L. J. Phys. Chem. A 2005, 109, 6154-6165.
35. Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L. J. Chem. Phys. 2005, 123, 044513.
36. (el) (r)/∂Xζ[m]) does not induce dipole derivative.
37. Badyal, Y. S.; Saboungi, M.-L.; Price, D. L.; Shastri, S. D.; Haeffner, D. R.; Soper, A. K. J. Chem. Phys. 2000, 112, 9206-9208.
38. Laasonen, K.; Sprik, M.; Parrinello, M.; Car, R. J. Chem. Phys. 1993, 99, 9080-9089.
39. Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 3308-3311.
40. Todorova, T.; Seitsonen, A. P.; Hutter, J.; Kuo, I.-F. W.; Mundy, C. J. J. Phys. Chem. B 2006, 110, 3685-3691.
41. Dyer, P. J.; Cummings, P. T. J. Chem. Phys. 2006, 125, 144519.
42. McGrath, M. J.; Siepmann, J. I.; Kuo, I.-F. W.; Mundy, C. J.; VandeVondele, J.; Hutter, J.; Mohamed, F.; Krack, M. J. Phys. Chem. A 2006, 110, 640-646.
43. McGrath, M. J.; Siepmann, J. I.; Kuo, I.-F. W.; Mundy, C. J. Mol. Phys. 2007, 105, 1411-1417.
44. Clough, S. A.; Beers, Y.; Klein, G. P.; Rothman, L. S. J. Chem. Phys. 1973, 59, 2254-2259.
45. Pasquarello, A.; Resta, R. Phys. Rev. B 2003, 68, 174302.
46. 3 (with the molecular axes) at the B3LYP/6-31+G(2df,p) level.