Vibrational spectroscopy of polyatomic materials: Semiempirical calculations of anharmonic couplings and infrared and Raman linewidths in naphthalene and PETN crystals

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 21, 2007, Pages

  Piryatinski, Andrei ^a   Tretiak, Sergei ^a   Sewell, Thomas D ^a   McGrane, Shawn D ^b  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34347354259     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.214306     Document Type: Article

References (34)

1. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, Oxford, 1995).
2. J. R. Hill and D. D. Dlott, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.455207 89, 842 (1988).
3. H. Kim and D. D. Dlott, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.459097 93, 1695 (1990).
4. J. C. Deak, L. K. Iwaki, and D. D. Dlott, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)00814-8 293, 405 (1998).
5. J. C. Deak, L. K. Iwaki, and D. D. Dlott, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9822743 102, 8193 (1998).
6. J. C. Deak, L. K. Iwaki, S. T. Rhea, and D. D. Dlott, J. Raman Spectrosc. JRSPAF 0377-0486 10.1002/(SICI)1097-4555(200004)31:4<263::AID-JRS538>3.0. CO;2-Q 31, 263 (2000).
7. S. D. McGrane, J. Barber, and J. Quenneville, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0523219 109, 9919 (2005).
8. D. D. Dlott and M. D. Fayer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457838 92, 3798 (1990).
9. A. Tokmakoff, M. D. Fayer, and D. D. Dlott, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100111a031 97, 1901 (1993).
10. L. E. Fried and A. J. Ruggiero, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100090a012 98, 9786 (1994).
11. V. K. Jindal and D. D. Dlott, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.367340 83, 5203 (1998).
12. D. D. Dlott, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev. physchem.37.1.157 37, 157 (1986).
13. S. Califano, V. Schettino, and N. Neto, Lattice Dynamics of Molecular Crystals (Springer-Verlag, New York, 1981).
14. R. G. Dellavalle, P. F. Fracassi, R. Righini, and S. Califano, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(83)80021-4 74, 179 (1983).
15. R. G. DellaValle, G. F. Signorini, and P. Procacci, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.14855 55, 14855 (1997).
16. W. F. Perger, S. Vutukuri, Z. A. Dreger, Y. M. Gupta, and K. Flurchick, Chem. Phys. Lett. CHPLBC 0009-2614 422, 397 (2006).
17. W. F. Perger, J. Zhao, J. M. Winey, and Y. M. Gupta, Chem. Phys. Lett. CHPLBC 0009-2614 428, 394 (2006).
18. Y. A. Gruzdkov and Y. M. Gupta, J. Phys. Chem. A JPCAFH 1089-5639 105, 6197 (2001).
19. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy and J. J. P. Stewart, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00299a024 107, 3902 (1985).
20. J. J. P. Stewart, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540100208 10, 209 (1989).
21. J. J. P. Stewart, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540100209 10, 221 (1989).
22. J. J. P. Stewart, MOPAC 2002, Schrödinger Inc. and Fujitsu Limited, Portland, OR 2000.
23. G. Schaftenaar and J. Noordik, J. Comput.-Aided Mol. Des. JCADEQ 0920-654X 10.1023/A:1008193805436 14, 123 (2000).
24. A. A. Abrikosov, L. P. Gorkov, and I. E. Dzyaloshinski, Methods of Quantum Field Theory in Statistical Physics (Dover, New York, 1963).
25. A. A. Maradudin and A. E. Fein, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.128.2589 128, 2589 (1962).
26. S. Califano and V. Schettino, Int. Rev. Phys. Chem. IRPCDL 0144-235X 7, 19 (1988).
27. J. Oddershede and S. Larsen, J. Phys. Chem. A JPCAFH 1089-5639 108, 1057 (2004).
28. J. W. Conant, H. H. Cady, R. R. Ryan, J. L. Yarnell, and J. M. Newsam, Los Alamos Scientific Laboratory Report No. LA-7756-MS, 1979.
29. J.-L. G. D. Paz and J. Ciller, Propellants, Explos., Pyrotech. PEPYD5 0721-3115 18, 33 (1993).
30. J. Zhang, H. M. Xiao, and X. D. Gong, J. Phys. Org. Chem. JPOCEE 0894-3230 10.1002/poc.404 14, 583 (2001).
31. A. Gambetta, C. Manzoni, E. Menna, M. Meneghetti, G. Cerullo, G. Lanzani, S. Tretiak, A. Piryatinski, A. Saxena, R. L. Martin, and A. R. Bishop, Nat. Phys. ZZZZZZ 1745-2473 2, 515 (2006).
32. S. Mukamel, A. Piryatinski, and V. Chernyak, Acc. Chem. Res. ACHRE4 0001-4842 10.1021/ar960206y 32, 145 (1999).
33. Ultrafast Infrared and Raman Spectroscopy, edited by, M. D. Fayer, (Dekker, New York, 2001).
34. S. Mukamel and D. Abramavicius, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr020681b 104, 2073 (2004).