Global minimum geometries of acetylene clusters (HCCH)n with n ≤ 55 obtained by a heuristic method combined with geometrical perturbations

Journal of Computational Chemistry

Volumn 31, Issue 8, 2010, Pages 1699-1706

  Takeuchi, Hiroshi ^a  

^a HOKKAIDO UNIVERSITY   (Japan)

Author keywords

Geometry of acetylene cluster; Global minimum; Optimization method

Indexed keywords

COULOMB TERMS; CUBIC CRYSTAL; GEOMETRY OPTIMIZATION; GLOBAL MINIMA; INTERMOLECULAR POTENTIALS; LOCAL OPTIMIZATIONS; MORSE POTENTIALS; OPTIMAL GEOMETRY; OPTIMIZATION METHOD; STRUCTURAL EVOLUTION;

ACETYLENE; COMPUTATIONAL GEOMETRY; LIGHTING; OPTIMIZATION;

HEURISTIC METHODS;

ACETYLENE;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION;

ACETYLENE; ALGORITHMS; COMPUTER SIMULATION;

EID: 77952377695     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21457     Document Type: Article

References (31)

1. Cheng, L.; Feng, Y.; Yang, J.; Yang, J. J Chem Phys 2009, 130, 214112.
2. Goedecker, S. J Chem Phys 2004, 120, 9911.
3. Wales, D. J.; Doye, J. P. K. J Phys Chem A 1997, 101, 5111.
4. Shao, X.; Yang, X.; Cai, W. J Comput Chem 2008, 29, 1772.
5. Yang, X.; Cai, W.; Shao, X. J Comput Chem 2007, 28, 1427.
6. Cheng, L.; Cai, W.; Shao, X. Chem Phys Lett 2005, 404, 182.
7. Shao, X.; Cheng, L.; Cai, W. J Comput Chem 2004, 25, 1693.
8. Pullan, W. J Comput Chem 2005, 26, 899.
9. Leary, R. H. J Global Optim 2000, 18, 367.
10. Zhou, T.; Bai, W.-J.; Cheng, L.-J.; Wang, B.-H. Phys Rev E 2005, 72, 016702.
11. Krivov, S. V. Phys Rev E 2002, 66, 025701.
12. Hartke, B. J Comput Chem 1999, 20, 1752.
13. Takeuchi, H. J Chem Inf Model 2006, 46, 2066.
14. Takeuchi, H. J Chem Inf Model 2007, 47, 104.
15. Takeuchi, H. J Phys Chem A 2008, 112, 7492.
16. Takeuchi, H. J Chem Inf Model 2008, 48, 2226.
17. Ohshima, Y.; Matsumoto, Y.; Takami, M.; Kuchitsu, K. Chem Phys Lett 1988, 147, 1.
18. Prichard, D.; Muenter, J. S.; Howard, B. J. Chem Phys Lett 1987, 135, 9.
19. Bryant, G. W.; Eggers, D. F. Watts, R. O. Chem Phys Lett 1988, 151, 309.
20. Muenter, J. S. J Chem Phys 1991, 94, 2781.
21. Karpfen, A. J Phys Chem A 1999, 103, 11431.
22. De Almeida, W. B.; Hinchliffe, A.; Craw, J. S. J Mol Struct (THEOCHEM) 1990, 208, 15.
23. Bone, R. G. A.; Murray, C. W.; Amos, R. D.; Handy, N. C. Chem Phys Lett 1989, 161 166.
24. De Almeida, W. B.; Hinchliffe, A.; Craw, J. S. J Mol Struct (THEOCHEM) 1991, 228, 191.
25. Shuler, K.; Dykstra, C. E. J Phys Chem. A 2000, 104, 11522.
26. Garrison, S. L.; Sandler, S. I. J Phys Chem B 2004, 108, 18972.
27. Maillet, J.-B.; Boutin, A.; Fuchs, A. H. J Chem Phys 1999, 111, 2095.
28. Liu, D. C.; Nocedal, J. Math Prog 1989, 45, 503.
29. Shuler, K.; Dykstra, C. E. J Phys Chem A 2000, 104, 4562.
30. Van Nes, G. J. H.; Van Bolhuis, F. Acta Crystallogr B 1979, 35, 2580.
31. McMullan, R. K.; Kvick, Å.; Popelier, P. Acta Crystallogr B 1992, 48, 726.