Arnoldi algorithm for the simulation of multidimensional infrared spectroscopy

被引：0

作者：

Hayashi, T ^{[1
]}

Mukamel, S ^{[1
]}

机构：

[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2003年 / 24卷 / 08期

关键词：

Arnoldi algorithm; infrared spectroscopy; malonaldehyde; hydrogen bonding;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The cubic and quartic anharmonic force field of malonaldehyde is calculated using density functional theory at the B3LYP/6-31 G(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 k(1) + k(2) - k(3) direction show signatures of the intramolecular hydrogen bond couplings between the C=O stretch, H-O-C bend and O-H stretch vibrations.

引用

页码：1097 / 1101

页数：5

共 50 条

[21] A Power-Arnoldi algorithm for computing PageRank
Wu, Gang
Wei, Yimin
NUMERICAL LINEAR ALGEBRA WITH APPLICATIONS, 2007, 14 (07) : 521 - 546
[22] An Arnoldi-Extrapolation algorithm for computing PageRank
Wu, Gang
Wei, Yimin
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS, 2010, 234 (11) : 3196 - 3212
[23] Polynomial characterizations of the approximate eigenvectors by the refined Arnoldi method and an implicitly restarted refined Arnoldi algorithm
Linear Algebra Its Appl, 1-3 (191-214):
[24] Investigating protein structure and folding with temperature-jump multidimensional infrared spectroscopy
Baiz, Carlos
Peng, Chunte
Reppert, Michael
Jones, Kevin
Tokmakoff, Andrei
PROTEIN SCIENCE, 2012, 21 : 90 - 91
[25] Watching condensed phase reaction dynamics with ultrafast nonequilibrium multidimensional infrared spectroscopy
Kubarych, Kevin
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
[26] Probing peptide structure and dynamics using multidimensional infrared spectroscopy and isotopic substitution
Ge, Nien-Hui
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
[27] Ultrafast nonequilibrium chemical exchange: Phototriggered Fourier transform multidimensional infrared spectroscopy
McCanne, Robert
Nee, Matthew J.
Kubarych, Kevin J.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233
[28] Multidimensional spectroscopy with attosecond extreme ultraviolet and shaped near-infrared pulses
Marroux, Hugo J. B.
Fidler, Ashley P.
Neumark, Daniel M.
Leone, Stephen R.
SCIENCE ADVANCES, 2018, 4 (09):
[29] PEEC model reduction of a conductor based on arnoldi algorithm
Naval University of Engineering, Wuhan 430033, China
Diangong Jishu Xuebao, 2008, 3 (1-7):
[30] Arnoldi (IOM)-Newton algorithm for pathfollowing in nonlinear statics
Bulenda, T
COMPUTERS & STRUCTURES, 1997, 63 (04) : 813 - 826

← 1 2 3 4 5 →