Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates

Journal of Chemical Physics

Volumn 127, Issue 5, 2007, Pages

  Issack, Bilkiss B ^a   Roy, Pierre Nicholas ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; HYDROGEN BONDS; MOLECULAR INTERACTIONS; QUANTUM THEORY;

CARTESIAN COORDINATES; HYDROGEN BONDED COMPLEXES; RIGID MOLECULES; SEMICLASSICAL INITIAL VALUE REPRESENTATION;

MOLECULAR DYNAMICS;

DEUTERIUM OXIDE; WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; HYDROGEN BOND; QUANTUM THEORY;

ALGORITHMS; COMPUTER SIMULATION; DEUTERIUM OXIDE; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; WATER;

EID: 34547692754     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2755963     Document Type: Article

References (31)

1. W. H. Miller, J. Chem. Phys. 53, 3578 (1970).
2. W. H. Miller, J. Chem. Phys. 95, 9428 (1991).
3. E. Heller, J. Chem. Phys. 75, 2723 (1991).
4. M. Thoss and H. Wang, Annu. Rev. Phys. Chem. 55, 299 (2004).
5. K. G. Kay, Annu. Rev. Phys. Chem. 56, 255 (2005).
6. W. H. Miller, J. Chem. Phys. 125, 132305 (2006).
7. K. Thompson and N. Makri, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00590-9 291, 101 (1998); N. Makri and K. Thompson, J. Chem. Phys. 0021-9606 10.1063/1.478011 110, 1343 (1999); K. Thompson and N. Makri, J. Chem. Phys. 110, 6635 (1999).
8. K. Thompson and N. Makri, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00590-9 291, 101 (1998); N. Makri and K. Thompson, J. Chem. Phys. 0021-9606 10.1063/1.478011 110, 1343 (1999); K. Thompson and N. Makri, J. Chem. Phys. 110, 6635 (1999).
9. K. Thompson and N. Makri, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00590-9 291, 101 (1998); N. Makri and K. Thompson, J. Chem. Phys. 0021-9606 10.1063/1.478011 110, 1343 (1999); K. Thompson and N. Makri, J. Chem. Phys. 110, 6635 (1999).
10. E. Heller, J. Chem. Phys. 75, 2923 (1981).
11. M. Baranger, M. A. M. de Aguiar, F. Keck, H. J. Korsch, and B. Schellhass, J. Phys. A 34, 7227 (2001).
12. M. Herman and E. Kluk, Chem. Phys. 91, 27 (1984).
13. L. Torres, R. Gelabert, X. Gimenez, M. Moreno, and J. M. Lluch, J. Chem. Phys. 115, 7094 (2002).
14. X. Sun and W. Miller, J. Chem. Phys. 108, 8870 (1998).
15. A. R. Walton and D. E. Manolopoulos, Chem. Phys. Lett. 244, 448 (1995).
16. M. L. Brewer, J. Hulme, and D. Manolopoulos, J. Chem. Phys. 106, 4832 (1997).
17. V. S. Batista, M. T. Zanni, B. J. Greenblatt, D. M. Neumark, and W. H. Miller, J. Chem. Phys. 110, 3736 (1999).
18. B. Harland and P.-N. Roy, J. Chem. Phys. 118, 4791 (2003).
19. B. Issack and P.-N. Roy, J. Chem. Phys. 123, 084103 (2005).
20. B. Issack and P.-N. Roy, J. Chem. Phys. 126, 024111 (2007).
21. R. Gelabert, X. Gimenez, M. Thoss, H. Wang, and W. Miller, J. Phys. Chem. A 104, 10321 (2000).
22. P. Pulay and G. Fogarasi, J. Chem. Phys. 96, 2856 (1992).
23. P. Y. Ayala and H. B. Schlegel, J. Chem. Phys. 108, 2314 (1998).
24. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectral (Dover, New York, 1955).
25. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
26. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Chem. Phys. 91, 6269 (1987).
27. H. C. Andersen, J. Comput. Phys. 52, 24 (1983).
28. K. Hinsen, J. Comput. Chem. 21, 79 (2000).
29. D. M. Benoit and D. C. Clary, J. Chem. Phys. 113, 5193 (2000).
30. A. I. Kaledin and W. H. Miller, J. Chem. Phys. 118, 7174 (2003).
31. A. I. Kaledin and W. H. Miller, J. Chem. Phys. 119, 3078 (2003).