A new method for calculating the vibration-rotation-tunneling spectra of molecular clusters and its application to the water dimer

A new method is developed for calculating the vibration-rotation-tunneling spectra of molecular clusters consisting of rigid monomers. The method is based on generation of optimized bases for each monomer. First, a sequential symmetry adaptation procedure is developed for relating the symmetries of monomer basis functions with the symmetries of the eigenstates of the cluster. Then this symmetry adaptation procedure is used in the generation of optimized bases and combining them for finding the eigenstates. Symmetry adaptation problems related to the generation of optimized bases are identified and solutions are suggested. The method is applied to the water dimer by using the SAPT-5st potential surface. The results are encouraging for application to bigger clusters.

A new method for calculating the vibration-rotation-tunneling spectra of molecular clusters and its application to the water dimer

A new method is developed for calculating the vibration-rotation-tunneling spectra of molecular clusters consisting of rigid monomers. The method is based on generation of optimized bases for each monomer. First, a sequential symmetry adaptation procedure is developed for relating the symmetries of monomer basis functions with the symmetries of the eigenstates of the cluster. Then this symmetry adaptation procedure is used in the generation of optimized bases and combining them for finding the eigenstates. Symmetry adaptation problems related to the generation of optimized bases are identified and solutions are suggested. The method is applied to the water dimer by using the SAPT-5st potential surface. The results are encouraging for application to bigger clusters.

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  • van der Avoird, A.; Wormer, P. E. S.; Moszynski, R. Chem. Rev. 1994, 94, 1931-1974.
  • Wormer, P. E. S.; van der Avoird, A. Chem. Rev. 2000, 100, 4109-4144.
  • Bunker, P. R. Molecular Symmetry and Spectroscopy, Academic Press, New York, 1979.
  • Dyke, T. R. J. Chem. Phys. 1977, 66, 492-497. van der Avoird, A.; Olthof, E. H. T.; Wormer, P. E. S. J. Chem. Phys. 1996, 105, 8034-8050.
  • Ocak, M. E. Ph.D. thesis, The University of Chicago, 2008.
  • Bunker, P. R.; Jensen, P. Molecular Symmetry and Spectroscopy, National Research Council Canada Research Press, Ottawa, 1998.
  • Cotton, F. A. Chemical Applications of Group Theory, John Wiley & Sons, New York, 1990.
  • Bunker, P. R.; Jensen, P. Fundementals of Molecular Symmetry, Institute of Physics Publishing, Bristol, 2005. Dyke, T. R.; Mack, K. M.; Muenter, J. S. J. Chem. Phys. 1977, 66, 498-510.
  • Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062-5070.
  • Coudert, L. H.; Lovas, F. J.; Suenram, R. D.; Hougen, J. T. J. Chem. Phys. 1987, 87, 6290-6299.
  • Huang, Z. S.; Miller, R. E. J. Chem. Phys. 1989 91, 6613-6631.
  • Huang, Z. S.; Miller, R. E. J. Chem. Phys. 1988 88, 8008-8009.
  • Busarow, K. L.; Cohen, R. C.; Blake, G. A.; Laughin, K. B.; Lee, Y. T.; Saykally, R. J. J. Chem. Phys. 1989, 90, 3937-3943.
  • Hu, T. A.; Dyke, T. R. J. Chem. Phys. 1989, 91, 7348-7354.
  • Fraser, G. T.; Suenram, R. D.; Coudert, L. H. J. Chem. Phys. 1989, 90, 6077-6085.
  • Fraser G. T. Int. Rev. Phys. Chem. 1991, 10, 189-206.
  • Zwart, E.; ter Meulen, J. J.; Meerts, W. L.; Coudert, L. H. J. Mol. Spec. 1991, 147, 27-30.
  • Keutsch, F. N.; Braly, L. B.; Brown, M. G.; Harker, H. A.; Petersen, P. B.; Leforestier, C.; Saykally, R. J. J. Chem. Phys. 2003, 119, 8927-8937.
  • Braly, L. B.; Cruzan, J. D.; Liu, K.; Fellers, R. S.; Saykally, R. J. J. Chem. Phys. 2000, 112, 10293-10313.
  • Braly, L. B.; Liu, K.; Brown, M. G.; Keutsch, F. N.; Fellers, R. S.; Saykally, R. J. J. Chem. Phys. 2000, 112, 10314-10326.
  • Loeser, J. G.; Pugliano, N.; Cruzan, J. D.; Saykally, R. J. J. Chem. Phys. 1993, 98, 6600-6617.
  • Althorpe, S. C.; Clary, D. C. J. Chem. Phys. 1994, 101, 3603-3609.
  • Althorpe, S. C.; Clary, D. C. J. Chem. Phys. 1995, 102, 4390-4399.
  • Gregory, J. K.; Clary, D. C. J. Chem. Phys. 1995, 102, 7817-7829.
  • Leforestier, C.; Braly, L. B.; Liu, K.; Elrod, M. J.; Saykally, R. J. J. Chem. Phys. 1997, 106, 8527-8544.
  • Fellers, R. S.; Braly, L. B.; Saykally, R. J., Leforestier, C. J. Chem. Phys. 1999, 110, 6306-6318.
  • Chen, H.; Liu, S.; Light, J. C. J. Chem. Phys. 1999, 110, 168-176.
  • Mas, E. M.; Bukowski, R.; Szalewicz, K.; Groenenboom, G. C.; Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 2000, 113, 6687-6701.
  • Groenenboom, G. C.; Wormer, P. E. S.; van der Avoird, A.; Mas, E. M.; Bukowski, R.; Szalewicz, K. J. Chem. Phys. 2000, 113, 6702-6715.
  • Moszynski, R.; Wormer, P. E. S.; Jeziorski, B.; van der Avoird, A. J. Chem. Phys. 1995, 103, 8058-8074.
  • Moszynski, R.; Wormer, P. E. S.; Jeziorski, B.; van der Avoird, A. J. Chem. Phys. 1997, 107, 672-673.
  • Millet, A.; Moszynski, R.; Wormer, P. E. S.; van der Avoird, A. J. Phys. Chem. A 1999, 103, 6811-6814.
  • Groenenboom, G. C.; Mas, E. M.; Bukowski, R.; Szalewicz, K.; Wormer, P. E. S.; van der Avoird, A. Phys. Rev. Lett. 2000, 84, 4072-4075.
  • Brocks, G.; van der Avoird, A.; Sutcliffe, B. T.; Tennyson, J. Mol. Phys. 1983, 50, 1025-1043.
  • Lee, H.; Light, J. C. J. Chem. Phys. 2003, 118, 3458-3469.
  • Lee, H.; Light, J. C. J. Chem. Phys. 2004, 120, 4626-4637.
  • Rose, M. E. Elementary Theory of Angular Momentum, Dover Publications Inc., New York, 1957.
  • Corey, G. C.; Lemoine, D. J. Chem. Phys. 1997, 97, 4115-4126
  • Corey, G. C.; Tromp, J. W.; Lemoine, D. In Numerical Grid Methods and Their Application to Schr¨ odinger’s Equation; Cerjan, C., Eds.; NATO ASI Series C, Dordrecht, 1993.
  • Leforestier, C. J. Chem. Phys. 1994, 101, 7357-7363.
  • Landau, L. D.; Lifschitz, E. M. Quantum Mechanics (Non-relativistic Theory), Butterworth-Heinemann, Oxford, 19 Wang, X.; Carrington, T. Jr. J. Chem. Phys. 2001, 114, 1473-1477.
  • Isaacson, E.; Keller, H. B. Analysis of Numerical Methods, Dover Publications Inc., New York, 1994.
  • Huang, X.; Braams, B. J.; Bowman, J. M. J. Phys. Chem. A 2006, 110, 445-451.
  • Huang, X.; Braams, B. J.; Bowman, J. M.; Kelly, R. E. A.; Tennyson, J.; Groenenboom, G. C.; van der Avoird, A. J. Chem. Phys. 2008, 128, 34312.
  • Leforestier, C.; van Harrevelt, R.; van der Avoird, A. J. Phys. Chem. A 2009, 113, 12285-12294.
  • Kelly, R. E. A.; Tennyson, J. Groenenboom, G. C.; van der Avoird, A. J. Quan. Spec. Rad. Tran. 2010, 111, 1262-1276.
  • Keutsch, F. N.; Cruzan, J. D.; Saykally, R. J. Chem. Rev. 2003, 103, 2533-2578.
  • Pugliano, N.; Saykally, R. J. Science 1992, 257, 1937-1940.
  • Keutsch, F. N.; Saykally, R. J. Proc. Nat. Acd. Sci. (USA) 2001, 98, 10533-10540.
  • Liu, K.; Loeser, J. G.; Elrod, M. J.; Host, B. C.; Rzepeila, B. C.; Pugliano, J. A.; Saykally, R. J. J. Am. Chem. Soc. 1994, 116, 3507-3512.
  • Viant, M. R.; Cruzan, J. D.; Lucas, D. D.; Brown, M. G.; Liu, K.; Saykally, R. J. J. Phys. Chem. A 1997, 101, 9032-9041.
  • Keutsch, F. N.; Saykally, R. J.; Wales, D. J. J. Chem. Phys. 2002, 117, 8823-8835.
  • Viant, M. R.; Brown, M. G.; Cruzan, J. D.; Saykally, R. J.; Geleijns, M.; van der Avoird, A. J. Chem. Phys. 1999, 110, 4369-4381.
  • Olthof, E. H. T.; van der Avoird, A.; Wormer, P. E. S.; Liu, K.; Saykally, R. J. J. Chem. Phys. 1996, 105, 8051-8063.
  • Sch¨ utz, M.; B¨ urgi, T.; Leutwyler, S.; B¨ urgi, H. B. J. Chem. Phys. 1993, 99, 5228-5238.
  • Guiang, C. S.; Wyatt, R. E. Int. J. Qua. Chem. 1998, 68, 233-252.
  • Nielsen, I. M. B.; Seidl, E. T.; Janssen, C. L. J. Chem. Phys. 1999, 110, 9435-9442.
  • Mas, E. M.; Bukowski, R.; Szalewicz, K. J. Chem. Phys. 2003, 118, 4386-4403.
  • Baˇci´c, Z. Comp. Phys. Com. 2002, 145, 184-193.
  • Xantheas, S. S.; Dunning, T. H. Jr. J. Chem. Phys. 1993, 98, 8037-8040.
  • Klopper, W.; Sch¨ utz, M. Chem. Phys. Lett. 1995, 237, 536-544.
  • Brown, M. G.; Viant, M. R.; McLaughkin, R. P.; Keoshian, C. J.; Michael, E.; Cruzan, J. D.; Saykally, R. J.; van der Avoird, A. J. Chem. Phys. 1999, 111, 7789-7800.
  • Tinkham, M. Group Theory and Quantum Mechanics, Dover Publications Inc., New York, 2003.
Turkish Journal of Chemistry-Cover
  • ISSN: 1300-0527
  • Yayın Aralığı: Yılda 6 Sayı
  • Yayıncı: TÜBİTAK
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