Quantum-Monte Carlo study of rovibrational states of molecular systems

被引：15
|
作者：
Prudente, FV [1 ]
Acioli, PH [1 ]
机构：
[1] Univ Brasilia, Inst Fis, BR-70910900 Brasilia, DF, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 302卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(99)00152-9
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 novel procedure to calculate the excited rovibrational energy levels of quantum-molecular systems based on the correlation-function quantum-Monte Carlo (CFQMC) method is proposed. The procedure utilizes rotating wavefunctions as the trial basis in the CFQMC method. We test the present methodology in two low-dimensional systems: a rotating harmonic oscillator and rotating Morse potential. Comparisons are made with numerical 'exact' results and they are shown to be accurate. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：249 / 254
页数：6
相关论文
共 50 条
  • [1] Quantum Monte Carlo methods for rovibrational states of molecular systems
    Blume, D
    Lewerenz, M
    Whaley, KB
    JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (21): : 9067 - 9078
  • [2] Correlation function quantum Monte Carlo studies of rovibrational excited states in molecules
    Prudente, FV
    Costa, LS
    Acioli, PH
    JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2000, 33 (22) : R285 - R313
  • [3] Quantum Monte Carlo study of quantized muon in molecular systems
    Deng, Li
    Yuan, Yue
    Pan, Ziwen
    Chen, Liangwen
    Yang, Lei
    PHYSICAL REVIEW B, 2024, 110 (11)
  • [4] Quantum Monte Carlo for atomic and molecular systems
    Harkless, JAW
    Lester, WA
    PROCEEDINGS OF THE FIRST INTERNATIONAL WORKSHOP ON CONTEMPORARY PROBLEMS IN MATHEMATICAL PHYSICS, 2000, : 153 - 163
  • [5] Quantum Monte Carlo study of rovibrational states utilizing rotating wavefunctions:: Application to H2O
    Acioli, PH
    Costa, LS
    Prudente, FV
    JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (14): : 6311 - 6315
  • [6] Interdimensional degeneracies in van der Waals clusters and quantum Monte Carlo computation of rovibrational states
    Nightingale, MP
    Moodley, M
    JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (01):
  • [7] Quantum Monte Carlo: Theory and application to molecular systems
    Aspuru-Guzik, A
    Lester, WA
    ADVANCES IN QUANTUM CHEMISTRY, VOL 49, 2005, 49 : 209 - 226
  • [8] Quantum Monte Carlo for the electronic structure of molecular systems
    Lester, William A., Jr.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
  • [9] Application of quantum Monte Carlo to molecular systems.
    Kollias, AC
    Aspuru-Guzik, A
    Lester, WA
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U298 - U298
  • [10] Efficiency of Monte Carlo methods for densities and sums of rovibrational states
    Calvo, F.
    Basire, M.
    Parneix, P.
    CHEMICAL PHYSICS LETTERS, 2010, 496 (1-3) : 196 - 200
12345