Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters

被引：27

作者：

Benoit, DM ^{[1
]}

Clary, DC ^{[1
]}

机构：

[1] UCL, Dept Chem, London WC1H 0AJ, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 13期

关键词：

D O I：

10.1063/1.1288788

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：

A quaternion formulation is used to derive an algorithm for performing calculations on molecular clusters using the quantum diffusion Monte Carlo method. It is assumed that the monomers in the cluster rotate and translate as rigid bodies. The algorithm is tested on the water dimer and the benzene-water cluster. Comparison with dissociation energies and rotational constants obtained with other methods illustrates the accuracy of the algorithm. (C) 2000 American Institute of Physics. [S0021-9606(00)00635-8].

引用

页码：5193 / 5202

页数：10

共 50 条

[21] A quantum Monte Carlo study on excitonic molecules in quantum wells
Tsuchiya, T
Katayama, S
SOLID-STATE ELECTRONICS, 1998, 42 (7-8) : 1523 - 1526
[22] MONTE-CARLO SIMULATION OF PHYSICAL CLUSTERS OF WATER MOLECULES
ABRAHAM, FF
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (03): : 1221 - 1225
[23] Quantum Monte Carlo approaches for studying rotation and vibration dynamics in molecules that undergo large amplitude motions
Mccoy, Anne B.
Hinkle, Charlotte E.
Petit, Andrew S.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
[24] MONTE-CARLO SIMULATION OF SMALL CLUSTERS OF WATER MOLECULES
WALKER, GH
HAMILL, P
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1976, 21 (03): : 422 - 422
[25] Koopmans' approximation applied in atoms and diatomic molecules using the diffusion quantum Monte Carlo method
Delfino Angelotti, Wagner Fernando
Streit, Livia
da Fonseca, Andre Luiz
Custodio, Rogerio
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2008, 108 (13) : 2459 - 2466
[26] MONTE-CARLO SIMULATION OF PHYSICAL CLUSTERS OF WATER MOLECULES
BINDER, K
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (05): : 2265 - 2266
[27] Quantum Monte Carlo study of photoactive molecules.
Filippi, C
Schautz, F
Buda, F
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U342 - U342
[28] Excitations in photoactive molecules from quantum Monte Carlo
Schautz, F
Buda, F
Filippi, C
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (12): : 5836 - 5844
[29] An extension of implicit Monte Carlo diffusion: Multigroup and the difference formulation
Cleveland, Mathew A.
Gentile, Nick A.
Palmer, Todd S.
JOURNAL OF COMPUTATIONAL PHYSICS, 2010, 229 (16) : 5707 - 5723
[30] Rigid quantum Monte Carlo simulations of condensed molecular matter:: Water clusters in the n=2→8 range
Langley, Stephen F.
Curotto, E.
Freeman, D. L.
Doll, J. D.
JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (08):

← 1 2 3 4 5 →