Anharmonic vibrational resonances in small water clusters

 pdf (1240K)  / Annotation

List of references:

  1. С. И. Аксенов. Вода и ее роль в регуляции биологических процессов. — Ижевск: Институт компьютерных исследований, 2004. — 211 с.
  2. М. В. Волькенштейн. Молекулярная биофизика. — М: Наука, 1975. — 616 с.
  3. ГрановскийA. A. . PC GAMESS 7.0. — [Электронный ресурс]. — http://classic.chem.msu.su/gran/gamess/index.html.
  4. Л. А. Грибов, М. В. Волькенштейн, М. А. Ельяшевич, Б. И. Степанов. Колебания молекул. — М: Наука, 1972. — 699 с.
  5. А. В. Карговский. Водные кластеры: структуры и оптические колебательные спектры // Изв. вузов. Прикладная нелинейная динамика. — 2006. — Т. 14, № 5. — С. 110–119.
  6. В. И. Лебедев, А. Л. Скороходов. Квадратурные формулы 41, 47 и 53 порядка для сферы // ДАН. Математика. — 1992. — Т. 324, № 3. — С. 519–524.
  7. А. Б. Рубин. Биофизика. — М: Книжный дом «Университет», 1999. — 448 с.
  8. О. Б. Птицын. Природа сил, определяющих нативные пространственные структуры глобулярных белков // Усп. соврем. биол. — 2006. — Т. 63. — С. 3–27.
  9. V. Barone. Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation // J. Chem. Phys. — 2004. — V. 120. — P. 3059–3065. — DOI: 10.1063/1.1637580. — ads: 2004JChPh.120.3059B.
  10. V. Barone. Anharmonic vibrational properties by a fully automated second-order perturbative approach // J. Chem. Phys. — 2005. — V. 122. — 014108. — DOI: 10.1063/1.1824881. — ads: 2005JChPh.122a4108B.
  11. A. D. Becke. Density-functional thermochemistry. III. The role of exact exchange // J. Chem. Phys. — 1993. — V. 98. — P. 5648–5652. — DOI: 10.1063/1.464913. — ads: 1993JChPh..98.5648B.
  12. A. Bunkin, V. Lukyanchenko, S. Pershin, A. Kargovsky, Yu. M. Romanovsky. Narrow Resonances of Water in Hydrogen-Bonded Nanocomplexes: Experiment and Quantum-Mechanical Calculation // Phys. Wave Phen. — 2005. — V. 13. — P. 113–122.
  13. L. A. Burke, J. O. Jensen, J. L. Jensen, P. N. Krishnan. Theoretical Study of Water Clusters. I. Pentamer // Chem. Phys. Lett. — 1993. — V. 206. — P. 293–296. — DOI: 10.1016/0009-2614(93)85554-2. — ads: 1993CPL...206..293B.
  14. C. J. Burnham, S. S. Xantheas. Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface // J. Chem. Phys. — 2002. — V. 116. — P. 5115–5124. — DOI: 10.1063/1.1447904. — ads: 2002JChPh.116.5115B.
  15. D. L. Clarke, M. A. Collins. Simulation of coherent energy transfer in an α-helical peptide by Fermi resonance // Biophys. J. — 1992. — V. 61. — P. 316–333. — DOI: 10.1016/S0006-3495(92)81839-8.
  16. M. Dittrich, S. Hayashi, K. Schulten. On the Mechanism of ATP Hydrolysis in F1-ATPase // Biophys. J. — 2003. — V. 85. — P. 2253–2266. — DOI: 10.1016/S0006-3495(03)74650-5.
  17. W. Ebeling, A. Kargovsky, A. Netrebko, Yu. Romanovsky. Fermi Resonance — New Applications of an Old Effect // Fluct. Noise Lett. — 2004. — V. 4. — P. 183–193. — DOI: 10.1142/S0219477504001823.
  18. M. E. Fajardo, S. Tam. Observation of the cyclic water hexamer in solid parahydrogen // J. Chem. Phys. — 2001. — V. 115. — P. 6807–6810. — DOI: 10.1063/1.1410940. — ads: 2001JChPh.115.6807F.
  19. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr. , T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople. Gaussian 03, Revision B.05. — Wallingford CT: Gaussian, Inc, 2004.
  20. J. Kim, K. S. Kim. Structures, Binding Energies, and Spectra of Isoenergetic Water Hexamer Clusters: Extensive Ab Initio Studies // J. Chem. Phys. — 1998. — V. 109. — P. 5886–5895. — DOI: 10.1063/1.477211. — ads: 1998JChPh.109.5886K.
  21. W. Klopper, M. Schütz, H.-P. Lüthi, S. Leutwyler. An ab initio derived torsional potential energy surface for (H2O)3. II. Benchmark studies and interaction energies // J. Chem. Phys. — 1995. — V. 103. — P. 1085–1098. — DOI: 10.1063/1.470701. — ads: 1995JChPh.103.1085K.
  22. W. Koch, M. C. Holthausen. A Chemist’s Guide to Density Functional Theory. — New York: Wiley-VCH, 2001. — 303 p.
  23. A. Komornicki, G. Fitzgerald. Molecular gradients and hessians implemented in density functional theory // J. Chem. Phys. — 1993. — V. 98. — P. 1398–1421. — DOI: 10.1063/1.465054. — ads: 1993JChPh..98.1398K.
  24. J. M. L. Martin, T. J. Lee, P. R. Taylor, J. P. François. The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations // J. Chem. Phys. — 1995. — V. 103. — P. 2589–2602. — DOI: 10.1063/1.469681. — ads: 1995JChPh.103.2589M.
  25. I. M. B. Nielsen, E. T. Seidl, C. L. Janssen. Accurate structures and binding energies for small water clusters: The water trimer // J. Chem. Phys. — 1999. — V. 110. — P. 9435–9442. — DOI: 10.1063/1.478908. — ads: 1999JChPh.110.9435N.
  26. H. B. Schlegel. Geometry optimization on potential energy surfaces / Modern Electronic Structure Theory / Part I. — Singapore, 1995. — P. 459–500.
  27. M. Schütz, W. Klopper, H.-P. Lüthi. Low-lying stationary points and torsional interconversions of cyclic (H2O)4: An ab initio study // J. Chem. Phys. — 1995. — V. 103. — P. 6114–6126. — DOI: 10.1063/1.470439. — ads: 1995JChPh.103.6114S.
  28. J. K. G. Watson. Aspects of quartic and sextic centrifugal effects on rotational energy levels / Vibrational Spectra and Structure. — Amsterdam, 1977. — P. 1–89.
  29. D. E. Woon, T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties // J. Chem. Phys. — 1994. — V. 100. — P. 2975–2988. — DOI: 10.1063/1.466439. — ads: 1994JChPh.100.2975W. — MathSciNet: MR1329738.
  30. S. S. Xantheas, C. J. Burnham, R. J. Harrison. Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles // J. Chem. Phys. — 2002. — V. 116. — P. 1493–1499. — DOI: 10.1063/1.1423941. — ads: 2002JChPh.116.1493X.
  31. X. Xu, W. A. Goddard III. The X3LYP Extended Density Functional for Accurate Descriptions of Nonbond Interactions, Spin States, and Thermochemical Properties // PNAS. — 2004. — V. 101. — P. 2673–2677. — DOI: 10.1073/pnas.0308730100. — ads: 2004PNAS..101.2673X.

Indexed in Scopus

Full-text version of the journal is also available on the web site of the scientific electronic library eLIBRARY.RU

The journal is included in the Russian Science Citation Index

The journal is included in the RSCI

International Interdisciplinary Conference "Mathematics. Computing. Education"