Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental values

Journal of Chemical Physics

Volumn 143, Issue 14, 2015, Pages

  Mallory, Joel D ^a   Mandelshtam, Vladimir A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINS; DIMERS; ELECTRONIC STRUCTURE; GROUND STATE; MONTE CARLO METHODS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

DATA POINTS; DIFFUSION MONTE CARLO; DIFFUSION MONTE CARLO METHOD; EXPERIMENTAL VALUES; GROUND-STATE ENERGIES; ISOTOPOMERS; THERMODYNAMIC DATA; VELOCITY MAP IMAGING;

BINDING ENERGY;

EID: 84943790399     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4932596     Document Type: Article

References (29)

1. G. Chalasinski and M. M. Szczesniak, Chem. Rev. 100, 4227 (2000). 10.1021/cr990048z
2. L. X. Dang and B. M. Pettitt, J. Phys. Chem. 91, 3349 (1987). 10.1021/j100296a048
3. G. S. Fanourgakis and S. S. Xantheas, J. Phys. Chem. A 110, 4100 (2006). 10.1021/jp056477k
4. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008). 10.1063/1.2837299
5. C. Burnham, D. Anick, P. Mankoo, and G. Reiter, J. Chem. Phys. 128, 154519 (2008). 10.1063/1.2895750
6. V. Molinero and E. B. Moore, J. Phys. Chem. B 113, 4008 (2008). 10.1021/jp805227c
7. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009). 10.1063/1.3167790
8. C. Vega and J. L. Abascal, Phys. Chem. Chem. Phys. 13, 19663 (2011). 10.1039/c1cp22168j
9. A. J. Lee and S. W. Rick, J. Chem. Phys. 134, 184507 (2011). 10.1063/1.3589419
10. J. E. Mayer and M. G. Mayer, Statistical Mechanics (John Wiley & Sons, Inc., Hoboken, NJ, 1940).
11. R. Kumar, F.-F. Wang, G. R. Jenness, and K. D. Jordan, J. Chem. Phys. 132, 014309 (2010). 10.1063/1.3276460
12. R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. Van der Avoird, Science 315, 1249 (2007). 10.1126/science.1136371
13. X. Huang, B. J. Braams, and J. M. Bowman, J. Phys. Chem. A 110, 445 (2006). 10.1021/jp053583d
14. X. Huang, B. J. Braams, J. M. Bowman, R. E. Kelly, J. Tennyson, G. C. Groenenboom, and A. van der Avoird, J. Chem. Phys. 128, 034312 (2008). 10.1063/1.2822115
15. A. Shank, Y. Wang, A. Kaledin, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 130, 144314 (2009). 10.1063/1.3112403
16. Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011). 10.1063/1.3554905
17. V. Babin, G. R. Medders, and F. Paesani, J. Phys. Chem. Lett. 3, 3765 (2012). 10.1021/jz3017733
18. G. R. Medders, V. Babin, and F. Paesani, J. Chem. Theory Comput. 9, 1103 (2013). 10.1021/ct300913g
19. V. Babin, C. Leforestier, and F. Paesani, J. Chem. Theory Comput. 9, 5395 (2013). 10.1021/ct400863t
20. V. Babin, G. R. Medders, and F. Paesani, J. Chem. Theory Comput. 10, 1599 (2014). 10.1021/ct500079y
21. G. R. Medders, V. Babin, and F. Paesani, J. Chem. Theory Comput. 10, 2906 (2014). 10.1021/ct5004115
22. G. R. Medders and F. Paesani, J. Chem. Theory Comput. 11, 1145 (2015). 10.1021/ct501131j
23. G. R. Medders and F. Paesani, J. Chem. Phys. 142, 212411 (2015). 10.1063/1.4916629
24. B. E. Rocher-Casterline, L. C. Ch'ng, A. K. Mollner, and H. Reisler, J. Chem. Phys. 134, 211101 (2011). 10.1063/1.3598339
25. L. C. Ch'ng, A. K. Samanta, G. Czakó, J. M. Bowman, and H. Reisler, J. Am. Chem. Soc. 134, 15430 (2012). 10.1021/ja305500x
26. J. B. Anderson, J. Chem. Phys. 63, 1499 (1975). 10.1063/1.431514
27. J. B. Anderson, J. Chem. Phys. 65, 4121 (1976). 10.1063/1.432868
28. J. D. Mallory, S. E. Brown, and V. A. Mandelshtam, J. Phys. Chem. A 119, 6504 (2015). 10.1021/acs.jpca.5b02511
29. Y. Wang, V. Babin, J. M. Bowman, and F. Paesani, J. Am. Chem. Soc. 134, 11116 (2012). 10.1021/ja304528m