Tunneling splittings in formic acid dimer: An adiabatic approximation to the Herring formula

Journal of Chemical Physics

Volumn 142, Issue 8, 2015, Pages

  Jain, Amber ^a   Sibert, Edwin L ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; EXCITED STATES; FORMIC ACID;

ADIABATIC APPROXIMATIONS; EXCITED VIBRATIONAL STATE; HIGHLY EXCITED STATE; LOW-DIMENSIONAL MODELING; SYMMETRIC MOLECULES; THREE-DIMENSIONAL MODEL; TUNNELING SPLITTINGS; VIBRATIONAL EXCITATION;

HAMILTONIANS;

EID: 84924061910     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4908565     Document Type: Article

References (50)

1. O. Birer and M. Havenith, Annu. Rev. Phys. Chem. 60, 263 (2009). 10.1146/annurev.physchem.040808.090431
2. D. Rapp, Quantum Mechanics (Holt, Rinehart and Winston, New York, 1971), pp. 145-177.
3. W. H. Miller, J. Chem. Phys. 62, 1899 (1975). 10.1063/1.430676
4. S. Coleman, Phys. Rev. D 15, 2929 (1977). 10.1103/PhysRevD.15.2929
5. A. I. Vanshten, V. I. Zakharov, V. A. Novikov, and M. A. Shifman, Sov. Phys. Usp. 25, 195 (1982). 10.1070/PU1982v025n04ABEH004533
6. V. Benderskii, S. Grebenshchikov, and G. Mil'nikov, Chem. Phys. 194, 1 (1995). 10.1016/0301-0104(94)00416-8
7. V. Benderskii, E. Vetoshkin, S. Grebenshchikov, L. von Laue, and H. Trommsdorff, Chem. Phys. 219, 119 (1997). 10.1016/S0301-0104(97)00118-3
8. Z. Smedarchina, W. Siebrand, and M. Z. Zgierski, J. Chem. Phys. 103, 5326 (1995). 10.1063/1.470567
9. G. V. Mil'nikov and H. Nakamura, J. Chem. Phys. 115, 6881 (2001). 10.1063/1.1406532
10. G. V. Mil'nikov and H. Nakamura, J. Chem. Phys. 122, 124311 (2005). 10.1063/1.1869989
11. G. Mil'nikov and H. Nakamura, Phys. Chem. Chem. Phys. 10, 1374 (2008). 10.1039/b712988b
12. Z. Smedarchina, W. Siebrand, and A. Fernández-Ramos, J. Chem. Phys. 137, 224105 (2012). 10.1063/1.4769198
13. Z. Smedarchina, W. Siebrand, and A. Fernández-Ramos, J. Phys. Chem. A 117, 11086 (2013). 10.1021/jp4073608
14. J. O. Richardson and S. C. Althorpe, J. Chem. Phys. 134, 054109 (2011). 10.1063/1.3530589
15. Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008). 10.1063/1.2978230
16. Y. Wang and J. M. Bowman, J. Chem. Phys. 139, 154303 (2013). 10.1063/1.4824713
17. N. Makri and W. H. Miller, J. Chem. Phys. 91, 4026 (1989). 10.1063/1.456833
18. M. Ben-Nun and T. J. Martinez, J. Chem. Phys. 112, 6113 (2000). 10.1063/1.481213
19. A. A. Stuchebrukhov, Toward Ab Initio Theory of Longdistance Electron Tunneling in Proteins: Tunneling Currents Approach (John Wiley & Sons, Inc., Hoboken, NJ, 2007), Vol. 118, pp. 1-44.
20. A. Kuki and P. Wolynes, Science 236, 1647 (1987). 10.1126/science.3603005
21. M. Marchi and D. Chandler, J. Chem. Phys. 95, 889 (1991). 10.1063/1.461096
22. I. Benjamin and A. Nitzan, J. Chem. Phys. 123, 104103 (2005). 10.1063/1.2036989
23. J. K. Gregory and D. C. Clary, J. Chem. Phys. 103, 8924 (1995). 10.1063/1.470082
24. A. B. McCoy, X. Huang, S. Carter, and J. M. Bowman, J. Chem. Phys. 123, 064317 (2005). 10.1063/1.2001654
25. Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008). 10.1063/1.2937732
26. G. L. Barnes, S. M. Squires, and E. L. Sibert, J. Phys. Chem. B 112, 595 (2008). 10.1021/jp075376e
27. Q. Shi, L. Zhu, and L. Chen, J. Chem. Phys. 135, 044505 (2011). 10.1063/1.3611050
28. M. Topaler and N. Makri, J. Chem. Phys. 101, 7500 (1994). 10.1063/1.468244
29. H. Azzouz and D. Borgis, J. Chem. Phys. 98, 7361 (1993). 10.1063/1.464727
30. V. Benderskii, V. Goldanskii, and D. Makarov, Chem. Phys. Lett. 186, 517 (1991). 10.1016/0009-2614(91)90461-H
31. D. Antoniou, M. R. Abolfath, and S. D. Schwartz, J. Chem. Phys. 121, 6442 (2004). 10.1063/1.1782813
32. D. Borgis and J. T. Hynes, Chem. Phys. 170, 315 (1993). 10.1016/0301-0104(93)85117-Q
33. Y. Guo, Y. Qin, D. C. Sorescu, and D. L. Thompson, J. Chem. Phys. 104, 4041 (1996). 10.1063/1.471216
34. T. D. Sewell, Y. Guo, and D. L. Thompson, J. Chem. Phys. 103, 8557 (1995). 10.1063/1.470166
35. K. Giese, H. Ushiyama, and O. Kühn, Chem. Phys. Lett. 371, 681 (2003). 10.1016/S0009-2614(03)00355-5
36. C. Herring, Rev. Mod. Phys. 34, 631 (1962). 10.1103/RevModPhys.34.631
37. G. L. Barnes and E. L. Sibert, J. Mol. Spectrosc. 249, 78 (2008). 10.1016/j.jms.2008.02.008
38. G. L. Barnes and E. L. Sibert, Chem. Phys. Lett. 460, 42 (2008). 10.1016/j.cplett.2008.05.090
39. G. L. Barnes and E. L. Sibert, J. Chem. Phys. 129, 164317 (2008). 10.1063/1.3000102
40. Y. T. Chang and W. H. Miller, J. Phys. Chem. 94, 5884 (1990). 10.1021/j100378a052
41. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 84106 (2005). 10.1063/1.1850093
42. P.-O. Löwdin, J. Chem. Phys. 18, 365 (1950). 10.1063/1.1747632
43. E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, and D. Sorensen, LAPACK Users' Guide, 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999).
44. R. B. Lehoucq, D. C. Sorensen, and C. Yang, ARPACK Users' Guide: Solution of Large-scale Eigenvalue Problems with Implicitly Restarted Arnoldi Methods, Software, Environments, Tools (SIAM, Philadelphia, PA, 1998).
45. J. Zheng, R. Meana-Paeda, and D. G. Truhlar, J. Phys. Chem. Lett. 5, 2039 (2014). 10.1021/jz500653m
46. J. Zheng, X. Xu, R. Meana-Paneda, and D. G. Truhlar, Chem. Sci. 5, 2091 (2014). 10.1039/c3sc53290a
47. S. Takada and H. Nakamura, J. Chem. Phys. 100, 98 (1994). 10.1063/1.466899
48. S. Takada and H. Nakamura, J. Chem. Phys. 102, 3977 (1995). 10.1063/1.468526
49. K. Takatsuka and H. Ushiyama, Phys. Rev. A 51, 4353 (1995). 10.1103/PhysRevA.51.4353
50. K. Giese and O. Khn, J. Chem. Theory Comput. 2, 717 (2006). 10.1021/ct0502918