Browse > Article
http://dx.doi.org/10.5012/bkcs.2003.24.8.1097

Arnoldi Algorithm for the Simulation of Multidimensional Infrared Spectroscopy  

Hayashi, Tomoyuki (Department of Chemistry, University of Rochester)
Mukamel, Shaul (Department of Chemistry, University of Rochester)
Publication Information
Bulletin of the Korean Chemical Society / v.24, no.8, 2003 , pp. 1097-1101 More about this Journal
Abstract
The cubic and quartic anharmonic force field of malonaldehyde is calculated using density functional theory at the B3LYP/6-31G(d,p) level, and used to simulate coherent infrared vibrational spectra. 12 normal modes are included in the simulation, and the Arnoldi method is employed for the diagonalization of the Hamiltonian. The calculated three pulse infrared signals in the k1 + k2 - k3 direction show signatures of the intramolecular hydrogen bond couplings between the C=O stretch, H-O-C bend and O-H stretch vibrations.
Keywords
Arnoldi algorithm; Infrared spectroscopy; Malonaldehyde; Hydrogen bonding;
Citations & Related Records

Times Cited By Web Of Science : 9  (Related Records In Web of Science)
Times Cited By SCOPUS : 9
연도 인용수 순위
1 Moran, A. M.; Dreyer, J.; Mukamel, S. J. Chem. Phys. (in press).
2 Encyclopedia of Computational Chemistry; Schleyer, P.; Allinger,N.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. A.;Schreiner, P. R., Eds.; John Wiley and Sons: Chichester, 1998.
3 Mukamel, S. Nonlinear Optical Spectroscopy; Oxford UniversityPress: New York, 1995.
4 Wolf, K.; Mikenda, W.; Nusterer, E.; Schwarz, K.; Ulbricht, C.Chem. Eur. J. 1998, 4, 1418.   DOI   ScienceOn
5 Takada, S.; Nakamura, H. J. Chem. Phys. 1995, 102, 3977.   DOI   ScienceOn
6 Remington, K. A.; Pozo, R. NIST Sparse BLAS Users Guide;1996.
7 Makri, N.; Miller, W. H. J. Chem. Phys. 1989, 91, 4026.   DOI
8 Sorensen, D. C. Technical Report No. TR-96-40.
9 Seliskar, C. J.; Hoffmann, R. E. J. Mol. Spectr. 1982, 96, 146.   DOI   ScienceOn
10 Baba, T.; Tanaka, T.; Morino, I.; Yamada, M. T.; Tanaka, K. J.Chem. Phys. 1999, 10, 4131.
11 Baughcum, S. L.; Duerst, R. W.; Rowe, W. F.; Smith, Z.; Wilson,E. B. J. Am. Chem. Soc. 1981, 103, 6296.   DOI
12 Yagi, K.; Taketsugu, T.; Hirao, K. J. Chem. Phys. 2001, 115, 10647.   DOI   ScienceOn
13 Lehoucq, D. Y. C.; Sorensen, R. B. ARPACK Users Guide: Solutionof Large Scale Eigenvalue Problems by Implicitly RestartedArnoldi Methods; 1996.
14 Nakagawa, I, Vibrational Spectroscopy (in Japanese); GakkaiShuppan Center, Tokyo, 1987.
15 Hochstrasser, R. M. Chem. Phys. 2001, 266, 273.   DOI   ScienceOn
16 Belabas, N.; Likforman, J.-P. Optics Letters 2001, 26, 743.   DOI   ScienceOn
17 Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.;Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery,Jr., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J.M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.;Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.;Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck,A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.;Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.;Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.;Gonzalez, C.; Challacombe, M.; Gill, P. M.; Johnson, W. B.;Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon,M.; Replogle, E. S.; Pople, J. A. Gaussian 98 rev. A. 7; Gaussian,Inc.: Pittsburgh, PA, 1998.
18 Rowe, W. F.; Duerst, R. W.; Wilson, E. B. J. Am. Chem. Soc. 1977,99, 7072.   DOI
19 Sewell, T. D.; Guo, Y.; Thompson, D. L. J. Chem. Phys. 1995,103, 8557.   DOI   ScienceOn
20 Mukamel, S.; Hochstrasser, R. M. Supecial issure in Chem. Phys.2001, 135.
21 Zhang, Y.; Klippenstein, S. J.; Marcus, R. A. J. Chem. Phys. 1991,94, 7319.   DOI
22 Lecture Notes in Computer Science; Wasniewski, J.; Dongarra, J.;Madsen, K.; Olesen, D., Eds.; Springer-Verlag: Berlin, 1996; Vol.1184.
23 Mukamel, S. Ann. Rev. Phys. 2000, 51, 691.   DOI   ScienceOn
24 Firth, D. W.; Beyer, K.; Dvorak, M. A.; Reeve, S. W.; Grushow,A.; Loepold, K. R. J. Chem. Phys. 1991, 94, 1812.   DOI
25 Califano, S. Vibrational States; John Wiley and Sons: London,1976.
26 Maschho, K. J.; Sorensen, D. C. P. ARPACK: An EfficientPortable Large Scale Eigenvalue Package for Distributed MemoryParallel Architectures. In Applied Parallel Computing in IndustrialProblems and Optimization.
27 Schiering, D. W.; Katon, J. E. Appl. Spectr. 1986, 40, 1049.   DOI
28 Lehoucq, R. B., Ph.D. Thesis, Rice University: Houston, Texas,1995.