Accurate quantum dynamics calculations of vibrational spectrum of dideuteromethane CH2D2

Journal of Chemical Physics

Volumn 142, Issue 19, 2015, Pages

  Yu, Hua Gen ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; HAMILTONIANS; ISOTOPES; MEAN SQUARE ERROR; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; VIBRATIONAL SPECTRA;

DIPOLE MOMENT SURFACES; LANCZOS ALGORITHM; MOLECULAR HAMILTONIAN; QUANTUM DYNAMICS CALCULATIONS; ROOT MEAN SQUARE ERRORS; TRANSITION INTENSITY; VIBRATIONAL ENERGY LEVELS; VIBRATIONAL GROUND STATE;

CALCULATIONS;

EID: 84929628437     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4921411     Document Type: Article

References (46)

1. F. Allard, P. H. Hauschildt, D. R. Alexander, and S. Starrfield, Annu. Rev. Astron. Astrophys. 35, 137 (1997). 10.1146/annurev.astro.35.1.137
2. A. V. Nikitin, V. Boudon, C. Wenger, S. Albert, L. R. Brown, S. Bauerecker, and M. Quack, Phys. Chem. Chem. Phys. 15, 10071 (2013). 10.1039/c3cp50799h
3. O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein, and M. Quack, J. Phys. Chem. A 113, 2218 (2009). 10.1021/jp809839t
4. L. R. Brown, M. Loete, and J. Hilico, J. Mol. Spectrosc. 133, 273 (1989). 10.1016/0022-2852(89)90194-X
5. J. C. Hilico, M. Loete, and L. R. Brown, J. Mol. Spectrosc. 152, 229 (1992). 10.1016/0022-2852(92)90134-A
6. C. Iung, C. Leforestier, and R. E. Wyatt, J. Chem. Phys. 98, 6722 (1993). 10.1063/1.464764
7. T. J. Lee, J. M. L. Martin, and P. R. Taylor, J. Chem. Phys. 102, 254 (1995). 10.1063/1.469398
8. E. Venuti, L. Halonen, and R. G. Della Valle, J. Chem. Phys. 110, 7339 (1999). 10.1063/1.478635
9. X.-G. Wang and E. L. Sibert III, J. Chem. Phys. 111, 4510 (1999). 10.1063/1.480271
10. J. Y. Wu, X. C. Huang, S. Carter et al., Chem. Phys. Lett. 426, 285 (2006). 10.1016/j.cplett.2006.06.024
11. D. W. Schwenke and H. Partridge, Spectrochim. Acta, Part A 57, 887 (2001). 10.1016/S1386-1425(00)00451-0
12. J. Xie and J. Tennyson, Mol. Phys. 100, 1623 (2002). 10.1080/00268970210126637
13. D. V. Shalashilin and M. S. Child, J. Chem. Phys. 119, 1961 (2003). 10.1063/1.1584663
14. H.-G. Yu, J. Chem. Phys. 117, 2030 (2002). 10.1063/1.1488575
15. H.-G. Yu, J. Chem. Phys. 121, 6334 (2004). 10.1063/1.1789133
16. X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 121, 2937 (2004). 10.1063/1.1767093
17. X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 141, 154106 (2014). 10.1063/1.4896569
18. M. Rey, A. V. Nikitin, and V. G. Tyuterev, Phys. Chem. Chem. Phys. 15, 10049 (2013). 10.1039/c3cp50275a
19. O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein, and M. Quack, Mol. Phys. 108, 1209 (2010). 10.1080/00268976.2010.483131
20. O. N. Ulenikov, E. S. Bekhtereva, S. V. Grebneva, H. Hollenstein, and M. Quack, Phys. Chem. Chem. Phys. 7, 1142 (2005). 10.1039/b414879g
21. O. N. Ulenikov, E. S. Bekhrereva, S. V. Grebneva, H. Hollenstein, and M. Quack, Mol. Phys. 104, 3371 (2006). 10.1080/00268970601051544
22. E. Matyus, J. Simunek, and A. G. Császár, J. Chem. Phys. 131, 074106 (2009). 10.1063/1.3187528
23. J. L. Duncan and M. M. Law, Spectrochim. Acta, Part A 53, 1445 (1997). 10.1016/S1386-1425(97)01815-5
24. V. M. Blunt, N. Mina-Camilde, D. L. Cedeno, and C. Manzanares, Chem. Phys. 209, 79 (1996). 10.1016/0301-0104(96)00118-8
25. L. Halonen, J. Chem. Phys. 106, 831 (1997). 10.1063/1.473228
26. V. Tyuterev, S. Tashkun, M. Rey, R. Kochanov, A. Nikitin, and T. Delahaye, J. Phys. Chem. A 117, 13779 (2013). 10.1021/jp408116j
27. A. V. Nikitin, M. Rey, and V. G. Tyuterev, J. Chem. Phys. 142, 094118 (2015). 10.1063/1.4913520
28. S. N. Yurchenko, J. Tennyson, R. J. Barber, and W. Thiel, J. Mol. Spectrosc. 291, 69 (2013). 10.1016/j.jms.2013.05.014
29. D. W. Schwenke, Spectrochim. Acta, Part A 58, 849 (2002). 10.1016/S1386-1425(01)00673-4
30. S. Carter, H. M. Shnider, and J. M. Bowman, J. Phys. Chem. A 104, 2355 (2000). 10.1021/jp991723b
31. F. T. Smith, Phys. Rev. Lett. 45, 1157 (1980). 10.1103/PhysRevLett.45.1157
32. A. V. Nikitin, M. Rey, and V. G. Tyuterev, Chem. Phys. Lett. 501, 179 (2011). 10.1016/j.cplett.2010.11.008
33. R. Marquard and M. Quack, J. Phys. Chem. A 108, 3166 (2004). 10.1021/jp037305v
34. C. Oyanagi, K. Yagi, T. Taketsugu et al., J. Chem. Phys. 124, 064311 (2006). 10.1063/1.2162891
35. H.-G. Yu, J. Chem. Phys. 142, 044106 (2015). 10.1063/1.4906492
36. A. V. Nikitin, M. Rey, and V. G. Tyuterev, Chem. Phys. Lett. 565, 5 (2013). 10.1016/j.cplett.2013.02.022
37. F. Gatti and C. Iung, Phys. Rep. 484, 1 (2009). 10.1016/j.physrep.2009.05.003
38. H.-G. Yu, J. Mol. Spectrosc. 256, 287 (2009). 10.1016/j.jms.2009.06.001
39. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950). 10.6028/jres.045.026
40. A. Nauts and R. E. Wyatt, Phys. Rev. Lett. 51, 2238 (1983). 10.1103/PhysRevLett.51.2238
41. R. E. Wyatt, Adv. Chem. Phys. 73, 231 (1989). 10.1002/9780470141229.ch5
42. A. Nauts, Chem. Phys. Lett. 119, 529 (1985). 10.1016/0009-2614(85)85382-3
43. H.-G. Yu, J. Chem. Phys. 117, 8190 (2002). 10.1063/1.1511721
44. A. R. Edmonds, Angular Momentum in Quantum Mechanics (Princeton University Press, Princeton, NJ, 1960).
45. H.-G. Yu, " Neural network iterative diagonalization method to solve eigenvalue problems in quantum mechanics," Phys. Chem. Chem. Phys. (to be published). 10.1039/C5CP01438G
46. 2.