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Дата индексирования: Mon Oct 1 22:47:02 2012
Кодировка:
Поисковые слова: m 63

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63

5. Part 5. Mathematical Theories and Calculation Methods

( ) ( . ( . . , , ., 2002) m , : . , . ) ., 2002).

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p N

)

t [0, T ) ( p p( t ) E N

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n

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N

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p( t ) =
k =1

( p ( t ), e k )e k .

{e k }k
, . ^ p k (t ) = (p(t ), e k )e ek . :
p ( t ) p* ( t ) e k = k2e k , p* ( t ) p ( t ) g k = k2g k , k = 1, N ,

=1, N

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p N

,
k

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ek 1 2 ... n 0, -- . .
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m

. ., . ., . . -- 2009, . 2, . 6370 Belega E. D., Trubnikov D. N., Cheremukhin E. A. -- MCE 2009, v. 2, pp. 6370

(m N ) , m
p EN .

, -

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j =1

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n i =1

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r N r r (t ) E N ,

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k =1

65

5. Part 5. Mathematical Theories and Calculation Methods

:

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n

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.,

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,

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, et al., 1996), . TIP5P
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0

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66

. ., . ., . . -- 2009, . 2, . 6370 Belega E. D., Trubnikov D. N., Cheremukhin E. A. -- MCE 2009, v. 2, pp. 6370

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67

5. Part 5. Mathematical Theories and Calculation Methods

N

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. ., . ., . . -- 2009, . 2, . 6370 Belega E. D., Trubnikov D. N., Cheremukhin E. A. -- MCE 2009, v. 2, pp. 6370

. . , 0.45 1 2 ( ). , E0 = 0.6 . 0.6 , E0 = 0.45 .

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Liu K., Brown M.G., Cruzan J.D., Saykally R.J. Vibration-Rotation Tunneling Spectra of the Water Pentamer: Structure and Dynamics // Science. -- 1996. -- Vol. 271. -- P. 6264. Liu K., Cruzan J.D., Saykally R.J. Water Clusters // Science. -- 1996. -- Vol. 271. -- P. 929933. Mahoney M.W., Joegensen W.L. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions // J. Chem. Phys. -- 2000. -- Vol. 112. -- P. 89108922.
69

5. Part 5. Mathematical Theories and Calculation Methods

Rybakov A.A., Belega E.D. and Trubnikov D.N. Description of nonrigid rotation in small atomic clusters // Eur. Phys. J. D. -- 2007. -- Vol. 41. -- P. 297302. Verigi ., Farantos C.S. Classical dynamics of hydrogen bonded systems: Water clusters // J. Chem. Phys. 1993. -- Vol. 98. -- P. 40594075. Verlet L. Computer «Experiment» on Classical Fluids. I. Thermodynamical Properties of Lennerd-Jones Molecules // Phys. Rev. -- 1967. -- Vol. 159. -- P. 98103. . ., . ., . ., .. // . -- 2002. -- . 42, 12. -- . 18911899. . ., . ., . ., .. // . -- 2009. -- . 28, 5. -- . 79-84.

EFFECTIVE MODES OF MOTION IN WATER CLUSTERS Belega E. D., Trubnikov D. N., Cheremukhin E. A.
The results of the study of collective modes of motion in small water cluster are presented. It is found that for five-molecules cluster partition of the energy among the modes is sophisticated and the number of the active modes depends on the initial excitation energy. It is shown that the modes' activation correlates with the rearrangement of the network of H-bonds in the cluster. For water pentamer the isomerization and fragmentation levels of energy have been estimated.

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