The infrared spectrum of cyclic-N: Theoretical prediction

Journal of Chemical Physics

Volumn 133, Issue 17, 2010, Pages

  Babikov, Dmitri ^a   Kendrick, Brian K ^b  

^a Marquette University   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO POTENTIAL ENERGY SURFACE; ABSORPTION INTENSITY; DIPOLE MOMENT FUNCTIONS; EXCITED VIBRATIONAL STATE; GAUGE THEORY; GEOMETRIC PHASE; GROUND VIBRATIONAL STATE; HYPERSPHERICAL COORDINATES; INFRA-RED PARTS; INFRARED SPECTRUM; MOMENT VECTOR; PERMANENT DIPOLES; PRINCIPAL AXES; REFERENCE FRAME; SPECTROSCOPIC FEATURES; SPLINE INTERPOLATION; THEORETICAL PREDICTION; VIBRATIONAL ENERGIES;

ABSORPTION; DIPOLE MOMENT; ELECTRIC DIPOLE MOMENTS; GAGES; INFRARED ABSORPTION; INTERPOLATION; LIGHT ABSORPTION; QUANTUM CHEMISTRY;

ABSORPTION SPECTROSCOPY;

EID: 78650645450     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3495952     Document Type: Article

References (36)

1. N. Hansen and A. M. Wodtke, J. Phys. Chem. A JPCAFH 1089-5639 107, 10608 (2003). 10.1021/jp0303319
2. N. Hansen, A. V. Komissarov, K. Morokuma, M. C. Heaven, and A. M. Wodtke, J. Chem. Phys. JCPSA6 0021-9606 118, 10485 (2003). 10.1063/1.1573179
3. M. Bittererová, H. Ostmark, and T. Brink, J. Chem. Phys. JCPSA6 0021-9606 116, 9740 (2002). 10.1063/1.1476310 (Pubitemid 34690626)
4. A. M. Wodtke, N. Hansen, N. Sveum, J. Robinson, S. Goncher, and D. M. Neumark, Chem. Phys. Lett. CHPLBC 0009-2614 391, 334 (2004). 10.1016/j.cplett.2004.04.113
5. N. Hansen, A. M. Wodtke, S. J. Goncher, J. Robinson, N. Sveum, and D. M. Neumark, J. Chem. Phys. JCPSA6 0021-9606 123, 104305 (2005). 10.1063/1.1948381 (Pubitemid 41338882)
6. P. Samartzis, J. J.-M. Lee, T. -T. Ching, C. Chadhuri, Y. T. Lee, and A. M. Wodtke, J. Chem. Phys. JCPSA6 0021-9606 123, 051101 (2005). 10.1063/1.1993590 (Pubitemid 41203865)
7. P. Samartzis, J. J.-M. Lee, T. -T. Ching, C. Chadhuri, Y. T. Lee, and A. M. Wodtke, J. Chem. Phys. JCPSA6 0021-9606 126, 041101 (2007). 10.1063/1.2433723 (Pubitemid 46372672)
8. P. Samartzis and A. M. Wodtke, Int. Rev. Phys. Chem. IRPCDL 0144-235X 25, 527 (2006). 10.1080/01442350600879319
9. P. Samartzis and A. M. Wodtke, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 3054 (2007). 10.1039/b704782g
10. D. Babikov, P. Zhang, and K. Morokuma, J. Chem. Phys. JCPSA6 0021-9606 121, 6743 (2004). 10.1063/1.1780158
11. D. Babikov, B. Kendrick, P. Zhang, and K. Morokuma, J. Chem. Phys. JCPSA6 0021-9606 122, 044315 (2005). 10.1063/1.1824905 (Pubitemid 41055353)
12. P. Zhang, K. Morokuma, and A. M. Wodtke, J. Chem. Phys. JCPSA6 0021-9606 122, 014106 (2005). 10.1063/1.1804497 (Pubitemid 41047749)
13. J. Zhang, Y. Chen, K. Yuan, S. A. Harich, X. Wang, X. Yang, P. Zhang, Z. Wang, K. Morokuma, and A. M. Wodtke, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 1690 (2006). 10.1039/b600599c
14. V. A. Mozhayskiy, D. Babikov, and A. I. Krylov, J. Chem. Phys. JCPSA6 0021-9606 124, 224309 (2006). 10.1063/1.2204602 (Pubitemid 43893852)
15. D. Babikov, V. A. Mozhayskiy, and A. I. Krylov, J. Chem. Phys. JCPSA6 0021-9606 125, 084306 (2006). 10.1063/1.2335437 (Pubitemid 44320049)
16. B. K. Kendrick, R. T. Pack, R. B. Walker, and E. F. Hayes, J. Chem. Phys. JCPSA6 0021-9606 110, 6673 (1999) and references therein. 10.1063/1.478574
17. B. K. Kendrick and R. T. Pack, J. Chem. Phys. JCPSA6 0021-9606 104, 7475 (1996). 10.1063/1.471460
18. B. R. Johnson, J. Chem. Phys. JCPSA6 0021-9606 67, 4086 (1977) 10.1063/1.435384; B. R. Johnson, J. Chem. Phys. JCPSA6 0021-9606 68, 4678 (1978). 10.1063/1.436421
19. B. K. Kendrick, Phys. Rev. Lett. PRLTAO 0031-9007 79, 2431 (1997). 10.1103/PhysRevLett.79.2431
20. B. K. Kendrick, Int. J. Quantum Chem. IJQCB2 0020-7608 64, 581 (1997). 10.1002/(SICI)1097-461X(1997)64:5<581::AID-QUA90.CO;2-S
21. B. K. Kendrick and R. T. Pack, J. Chem. Phys. JCPSA6 0021-9606 106, 3519 (1997). 10.1063/1.473449
22. B. K. Kendrick, in Conical Intersections: Electronic Structure, Dynamics, and Spectroscopy, edited by, W. Domcke, D. R. Yarkony, and, H. Köppel, (World Scientific, Singapore, 2004).
23. H. -J. Werner and P. J. Knowles, J. Chem. Phys. JCPSA6 0021-9606 89, 5803 (1988). 10.1063/1.455556
24. D. R. Davidson, J. Comput. Phys. JCTPAH 0021-9991 17, 87 (1975). 10.1016/0021-9991(75)90065-0
25. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, version 2002.1, R. D. Amos, A. Bernhardsson, A. Berning.
26. M. V. Berry, Proc. R. Soc. London, Ser. A PRLAAZ 0950-1207 392, 45 (1984). 10.1098/rspa.1984.0023
27. B. Lepetit and A. Kuppermann, Chem. Phys. Lett. CHPLBC 0009-2614 166, 581 (1990). 10.1016/0009-2614(90)87154-J
28. Y. S. M. Wu, A. Kuperman, and B. Lepetit, Chem. Phys. Lett. CHPLBC 0009-2614 186, 319 (1991). 10.1016/0009-2614(91)90186-D
29. C. A. Mead and D. G. Truhlar, J. Chem. Phys. JCPSA6 0021-9606 70, 2284 (1979) 10.1063/1.437734; C. A. Mead, J. Chem. Phys. JCPSA6 0021-9606 72, 3839 (1980). 10.1063/1.439600
30. C. A. Mead, Chem. Phys. CMPHC2 0301-0104 49, 23 (1980). 10.1016/0301-0104(80)85035-X
31. T. C. Thompson, D. G. Truhlar, and C. A. Mead, J. Chem. Phys. JCPSA6 0021-9606 82, 2392 (1985). 10.1063/1.448333
32. D. G. Truhlar, T. C. Thompson, and C. A. Mead, Chem. Phys. Lett. CHPLBC 0009-2614 127, 287 (1986). 10.1016/0009-2614(86)80283-4
33. C. de Boor, A Practical Guide to Splines (Springer, New York, 1978).
34. R. T. Pack and G. A. Parker, J. Chem. Phys. JCPSA6 0021-9606 87, 3888 (1987). 10.1063/1.452944
35. Molecular Symmetry and Spectroscopy, 2nd ed., edited by, P. R. Bunker, and, P. Jensen, (NRC Research, Ottawa, 1998).
36. D. Babikov and B. Kendrick, " Perturbation theory treatment of pseudo-rotation in cyclic-N," J. Chem. Phys. (to be submitted).