Semiclassical on-the-fly computation of the S0 → S1 absorption spectrum of formaldehyde

Journal of Chemical Physics

Volumn 130, Issue 4, 2009, Pages

  Tatchen, Jörg ^a   Pollak, Eli ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ELECTROMAGNETIC WAVE ABSORPTION; ENERGY ABSORPTION; FORMALDEHYDE; LIGHT ABSORPTION; SPECTRUM ANALYSIS;

ANHARMONIC; GAUSSIAN; HARMONIC APPROXIMATIONS; HIGHER RESOLUTIONS; ON THE FLIES; ON-THE-FLY COMPUTATIONS; PREFACTOR; SEMICLASSICAL DYNAMICS; VIBRONIC SPECTRUM;

ABSORPTION SPECTROSCOPY;

FORMALDEHYDE;

ABSORPTION; ANIMAL; ARTICLE; BIOLOGY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; FLY; QUANTUM THEORY; THERMODYNAMICS;

ABSORPTION; ANIMALS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DIPTERA; FORMALDEHYDE; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY; THERMODYNAMICS;

EID: 59349116478     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3074100     Document Type: Article

References (36)

1. E. J. Heller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.436029 68, 2066 (1978); E. J. Heller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.436197 68, 3891 (1978).
2. Y. J. Yan and S. Mukamel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.451502 85, 5908 (1986).
3. J. Tatchen and E. Pollak, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2895041 128, 164303 (2008).
4. C. Iung, F. Gatti, and H. -D. Meyer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668639 120, 6992 (2004); G. Pasin, F. Gatti, C. Iung, and H. -D. Meyer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2192499 124, 194304 (2006).
5. F. Gatti and H. -D. Meyer, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2004.06.006 304, 3 (2004).
6. M. Thoss, W. H. Miller, and G. Stock, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481668 112, 10282 (2000).
7. U. Manthe, H. -D. Meyer, and L. S. Cederbaum, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463332 97, 9062 (1992); H. -D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(90)87014-I 165, 73 (1990).
8. T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(90)80068-O 173, 145 (1990).
9. H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1372182 114, 9758 (2001).
10. J. M. Herbert and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1814934 121, 11542 (2004).
11. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
12. M. Ben-Nun and T. J. Martínez, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp992197r 103, 10517 (1999).
13. B. G. Levine, J. D. Coe, A. M. Virshup, and T. J. Martínez, Chem. Phys. 347, 3 (2008). 0301-0104
14. B. Lasorne, M. A. Robb, and G. A. Worth, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b700297a 9, 3210 (2007).
15. E. J. Heller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.442382 75, 2923 (1981).
16. M. Ceotto, S. Atahan, and A. Aspuru-Guzik, e-print arXiv:cond-mat/0712. 0424.
17. M. F. Herman and E. Kluk, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(84)80039-7 91, 27 (1984).
18. A. R. Walton and D. E. Manolopoulos, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)00942-W 244, 448 (1995); A. R. Walton and D. E. Manolopoulos, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979650027289 87, 961 (1996).
19. H. Wang and M. Thoss, Chem. Phys. 304, 121 (2004). 0301-0104
20. R. G. Miller and E. K. C. Lee, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.435527 68, 4448 (1978).
21. S. J. Strickler and R. Bahnhart, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100393a007 86, 448 (1982).
22. E. S. Yeung, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(73) 90182-3 45, 142 (1973).
23. J. M. F. van Dijk, M. J. H. Kemper, J. H. M. Kerp, and H. M. Buck, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.436932 69, 2453 (1978).
24. P. Jensen and P. R. Bunker, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(82)90298-3 94, 114 (1982).
25. V. T. Jones and J. B. Coon, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(69)90347-6 31, 137 (1969).
26. M. R. J. Hachey, P. J. Bruna, and F. Grein, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1006/jmsp.1996.0099 176, 375 (1996).
27. C. M. Hadad, J. B. Foresman, and K. B. Wiberg, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100119a010 97, 4293 (1993).
28. M. Merchán and B. O. Roos, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01125948 92, 227 (1995).
29. C. Kind, M. Reiher, and J. Neugebauer, SNF version 2.2.1, a program package for numerical frequency analyses, Universität Erlangen, 1999-2002.
30. F. Dushinsky, Acta Physicochim. URSS 7, 551 (1937).
31. R. Ahlrichs, M. Bär, H. -P. Baron, R. Bauernschmitt, S. Böcker, N. Crawford, P. Deglmann, M. Ehrig, K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, C. Hättig, A. Hellweg, H. Horn, C. Huber, U. Huniar, M. Kattannek, A. Köhn, C. Kölmel, M. Kollwitz, K. May, P. Nava, C. Ochsenfeld, H. Öhm, H. Patzelt, D. Rappoport, O. Rubner, A. Schäfer, U. Schneider, M. Sierka, O. Treutler, B. Unterreiner, M. von Arnim, F. Weigend, P. Weis, and H. Weiss, TURBOMOLE, version 5.10, Universität Karlsruhe, 2008.
32. R. Bauernschmitt and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471637 104, 9047 (1996); R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96)00440-X 256, 454 (1996); F. Furche and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1508368 117, 7433 (2002).
33. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
34. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.467146 100, 5829 (1994).
35. C. Harabati, J. M. Rost, and F. Grossmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630033 120, 26 (2004).
36. S. Zhang and E. Pollak, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1772361 121, 3384 (2004).