Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm

被引：17

作者：

Joubert-Doriol, Loic ^{[1
]}

Lasorne, Benjamin ^{[1
]}

Gatti, Fabien ^{[1
]}

Schroeder, Markus ^{[2
]}

Vendrell, Oriol ^{[2
,3
]}

Meyer, Hans-Dieter ^{[2
]}

机构：

[1] Univ Montpellier 2, CTMM, Inst Charles Gerhardt, UMR 5253,CC 1501, F-34095 Montpellier 05, France

[2] Heidelberg Univ, D-69120 Heidelberg, Germany

[3] DESY, Ctr Free Electron Laser Sci, D-22607 Hamburg, Germany

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 990卷

关键词：

Quantum dynamics; MCTDH; Curvilinear coordinates; TRANS-CIS ISOMERIZATION; REACTIVE SCATTERING; WAVE-PACKET; PRODUCT REPRESENTATION; ROVIBRATIONAL ENERGIES; REACTION PROBABILITIES; TUNNELING SPLITTINGS; DIMENSIONAL QUANTUM; ENZYME-KINETICS; MODEL;

D O I：

10.1016/j.comptc.2011.12.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We discuss the role of the coordinates for the convergence of quantum dynamical simulations involving motions of large amplitude. We put special emphasis on the MCTDH algorithm and discuss several illustrative examples that are parametrized by polyspherical coordinates. Finally, new sets of curvilinear coordinates for malonaldehyde and benzopyran are proposed. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：75 / 89

页数：15

共 95 条

[1] Efficient implementation of high dimensional model representations
Alis, ÖF
Rabitz, H
[J]. JOURNAL OF MATHEMATICAL CHEMISTRY, 2001, 29 (02) : 127 - 142
[2] [Anonymous], 1955, Molecular Vibrations
[3] The quantum-mechanical Hamiltonian for tetraatomic systems in symmetric hyperspherical coordinates
Aquilanti, V
Cavalli, S
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (05): : 801 - 809
[4] The multiconfiguration time-dependent Hartree (MCTDH) method:: a highly efficient algorithm for propagating wavepackets
Beck, MH
Jäckle, A
Worth, GA
Meyer, HD
[J]. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2000, 324 (01): : 1 - 105
[5] Ben-Nun M, 1999, J PHYS CHEM A, V103, P6055, DOI 10.1021/jp9904a
[6] Tunneling splittings in vibrational spectra of non-rigid molecules IX. Malonaldehyde and its isotopomers as a test case for fully coupled multidimensional tunneling dynamics
Benderskii, VA
Vetoshkin, EV
Irgibaeva, IS
Trommsdorff, HP
[J]. CHEMICAL PHYSICS, 2000, 262 (2-3) : 393 - 422
[7] Classical photodissociation dynamics with Bohr quantization
Bonnet, L.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (17)
[8] Dynamical Derivation of Eyring Equation and the Second-Order Kinetic Law
Bonnet, L.
Rayez, J-C
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2010, 110 (13) : 2355 - 2359
[9] MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules
Bowman, JM
Carter, S
Huang, XC
[J]. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2003, 22 (03) : 533 - 549
[10] Variational quantum approaches for computing vibrational energies of polyatomic molecules
Bowman, Joel M.
Carrington, Tucker
Meyer, Hans-Dieter
[J]. MOLECULAR PHYSICS, 2008, 106 (16-18) : 2145 - 2182

← 1 2 3 4 5 6 7 8 9 10 →