Effect of formic acid addition on water cluster stability and structure

Journal of Physical Chemistry A

Volumn 115, Issue 18, 2011, Pages 4657-4664

  Goken, Erin G ^a   Joshi, Kaushik L ^a   Russo, Michael F ^a   Van Duin, Adri C T ^a   Castleman, A W ^a,b  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACID ADDITION; ACID MOLECULES; EXPERIMENTAL STUDIES; HYDROGEN BONDING NETWORK; METHANOL-WATER; MIXED CLUSTERS; MOLECULAR DYNAMICS SIMULATIONS; PROTONATED; PROTONATED CLUSTERS; PROTONATED WATER CLUSTERS; PURE WATER; REACTIVE FORCE FIELD; WATER CLUSTER;

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; HYDROGEN; HYDROGEN BONDS; METHANOL; MOLECULAR DYNAMICS; MOLECULES; PROTONATION;

FORMIC ACID;

FORMIC ACID; FORMIC ACID DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS;

FORMIC ACIDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; WATER;

EID: 79955798336     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1110746     Document Type: Article

References (29)

1. Searcy, J. Q.; Fenn, J. B. J. Chem. Phys. 1974, 61, 5282-5289
2. Nagashima, U.; Shinohara, H.; Nishi, N.; Tanaka, H. J. Chem. Phys. 1986, 84, 209-214
3. Gilligan, J.; Castleman, A. W., Jr. J. Phys. Chem. A. 2001, 105, 5601-5605
4. Miyazaki, M.; Fujii, A.; Ebata, T.; Mikami, N. Science 2004, 304, 1134-1137
5. Shin, J.-W.; Hammer, N.; Diken, E.; Johnson, M.; Walters, R.; Jaeger, T.; Duncan, M.; Christie, R.; Jordan, K. Science 2004, 304, 1137-1140
6. Goken, E. G.; Castleman, A. W., Jr. J. Geophys. Res.-Atmos. 2010, 115, D16203
7. Castleman, A. W., Jr.; Holland, P.; Keesee, R. J. Chem. Phys. 1978, 68, 1760-1764
8. Zhang, X.; Mereand, E.; Castleman, A. W., Jr. J. Phys. Chem. 1994, 98, 3554-3557
9. Aloisio, S.; Hintze, P.; Vaida, V. J. Phys. Chem. 2002, 106, 363-370
10. Nadykto, A.; Yu, F. Chem. Phys. Let. 2007, 435, 14-18
11. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A., III. J. Phys. Chem. A 2001, 105, 9396-9409
12. van Duin, A. C. T.; Strachen, A.; Stewman, S.; Zhang, Q.; Xu, X.; Goddard, W. A., III. J. Phys. Chem. A 2003, 107, 3803-3811
13. Chenoweth, K.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys Chem. A 2008, 112, 1040-1053
14. Chenoweth, K.; van Duin, A. C. T.; Persson, P.; Cheng, M. J.; Oxgaard, J.; Goddard, W. A., III. J. Phys. Chem. C 2008, 112, 14645-14654
15. Cheung, S.; Deng, W.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys. Chem. A 2005, 109, 851-859
16. Järvi, T. T.; Kuronen, A.; Hakala, M.; Nordlund, K.; van Duin, A. C. T.; Goddard, W. A., III; Jacob, T. Eur. J. Phys. B 2008, 66 (1) 75-79
17. Nielson, K. D.; van Duin, A. C. T.; Oxgaard, J.; Deng, W. Q.; Goddard, W. A., III. J. Phys. Chem. A 2005, 109, 493-499
18. Ojwang, J. G. O.; van Santen, R.; Kramer, G. J.; van Duin, A. C. T.; Goddard, W. A., III. J. Chem. Phys. 2008, 129, 244506
19. 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 C.02; Gaussian, Inc.: Wallingford, CT, 2004.
20. Xu, X.; Goddard, W. A., III. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2673-2677
21. Svozil, D.; Jungwirth, P. J. Phys. Chem. A 2006, 110, 9194-9199
22. van Duin, A. C. T.; Bryantsev, V.; Su, J.; Goddard, W. A., manuscript in progress.
23. Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
24. Suhara, K.; Fujii, A.; Mizuse, K.; Mikami, N.; Kuo, J. J. Chem. Phys. 2007, 126, 194306
25. Zhang, X.; Castleman, A. W., Jr. J. Chem. Phys. 1994, 101, 1157-1164
26. van Erp, T. S.; Meijer, E. J. Chem. Phys. Let. 2001, 333, 290-296
27. Mizuse, K.; Fujii, A.; Mikami, N. J. Chem. Phys. 2007, 126, 231101
28. Rablen, P. R.; Lockman, J. W.; Jorgensen, W. L. J. Phys. Chem. A 1998, 102, 3782-3797
29. Hurtmans, D.; Herregodts, F.; Herman, M.; Lievin, J.; Campargue, A.; Garnache, A.; Kachanov, A. A. J. Chem. Phys. 2000, 113, 1535-1545