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Journal of Chemical Physics / Volume 126 / Issue 22 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 126, 224102 (2007); doi:10.1063/1.2737444 (13 pages)

Vibrational modes in partially optimized molecular systems

A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, and M. Waroquier

Center for Molecular Modeling, Laboratory of Theoretical Physics, Ghent University, Proeftuinstraat 86, B-9000 Gent, Belgium

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(Received 27 February 2007; accepted 12 April 2007; published online 12 June 2007)

In this paper the authors develop a method to accurately calculate localized vibrational modes for partially optimized molecular structures or for structures containing link atoms. The method avoids artificially introduced imaginary frequencies and keeps track of the invariance under global translations and rotations. Only a subblock of the Hessian matrix has to be constructed and diagonalized, leading to a serious reduction of the computational time for the frequency analysis. The mobile block Hessian approach (MBH) proposed in this work can be regarded as an extension of the partial Hessian vibrational analysis approach proposed by Head [Int. J. Quantum Chem. 65, 827 (1997)] . Instead of giving the nonoptimized region of the system an infinite mass, it is allowed to move as a rigid body with respect to the optimized region of the system. The MBH approach is then extended to the case where several parts of the molecule can move as independent multiple rigid blocks in combination with single atoms. The merits of both models are extensively tested on ethanol and di-n-octyl-ether.

© 2007 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. BACKGROUND AND THEORETICAL DEVELOPMENT
    1. Normal modes in nonequilibrium configurations
    2. Partial Hessian vibrational analysis
    3. The mobile block Hessian approach
    4. Discussion: PHVA versus MBH
  3. APPLICATION TO THE ETHANOL MOLECULE
    1. PHVA and MBH applied to the equilibrium structure
    2. PHVA and MBH applied to partially optimized structures
  4. EXTENSION: MULTIPLE MOBILE BLOCKS
  5. APPLICATION TO DI- N -OCTYL-ETHER
  6. SUMMARY AND CONCLUSIONS

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KEYWORDS and PACS

Keywords

organic compounds, vibrational modes, molecular configurations

PACS

  • 33.20.Tp

    Vibrational analysis

  • 33.15.Mt

    Rotation, vibration, and vibration-rotation constants

  • 33.15.Bh

    General molecular conformation and symmetry; stereochemistry

ARTICLE DATA

Permalink
http://link.aip.org/link/doi/10.1063/1.2737444

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

Publisher:

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    Y. K. Zhang, T. S. Lee, and W. T. Yang, J. Chem. Phys. 110, 46 (1999)JCPSA6000110000001000046000001.

    D. J. Wales, J. Chem. Phys. 113, 3926 (2000)JCPSA6000113000009003926000001.

    R. Murry, J. T. Fourkas, L. Wu-Xiong, and T. Keyes, J. Chem. Phys. 110, 10410 (1999)JCPSA6000110000021010410000001.

    J. Goldstone, A. Salam, and S. Weinberg, Phys. Rev. 127, 965 (1962).

    P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, and M. Waroquier, J. Chem. Phys. 124, 044314 (2006)JCPSA6000124000004044314000001.


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