Том 18, номер 09, статья № 13
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Аннотация:
Предложено аналитическое описание функций динамической поляризуемости молекул H2 и N2. Частотные зависимости функций поляризуемости этих молекул определены во всем диапазоне изменений межъядерных расстояний R = [0, ∞) и обладают корректным асимптотическим поведением при малых и больших R. Численные значения полученных функций динамической поляризуемости молекул H2 и N2 являются разумной оценкой их верхней границы.
Список литературы:
1. Kolos W., Wolniewicz L. Polarizability of the hydrogen molecule // J. Chem. Phys. 1967. V. 46. N 4. P. 1426-1432.
2. Rуchlewski J. An accurate calculation of the polarizability of the hydrogen molecule and its dependence on rotation, vibration and isotopic substitution // Mol. Phys. 1980. V. 41. N 4. P. 833-842.
3. Rychlevski J. A variation-perturbation calculation of the dynamic polarizability of the H2 molecule // Chem. Phys. Lett. 1980. V. 73. N 1. P. 135-138.
4. Bishop D.M., Cheung L.M. Dynamic dipole polarizability of H2 and HeH+ // J. Chem. Phys. 1980. V. 72. N 9. P. 5125-5132.
5. Cheung L.M., Bishop D.M., Drapcho D.L., Rosenblatt G.M. Relative Raman line intensities for H2 and for D2 correction factors for molecular non-rigidity // Chem. Phys. Lett. 1981. V. 80. N 3. P. 445-450.
6. Rychlevski J. Frequency dependent polarizabilities for the ground state of H2, HD, and D2 // J. Chem. Phys. 1983. V. 78. N 12. P. 7252-7259.
7. Reinsch E.-A. Calculation of dynamic polarizabilities of He, H2, Ne, HF, H2O, NH3 and CH4 with MC-SCF wave functions // J. Chem. Phys. 1985. V. 83. N 11. P. 5784-5791.
8. Maroulis G. A systematic study of basis set, electron correlation, and geometry effects on the electric multipole moments, polarizability, and hyperpolarizability of HCl // J. Chem. Phys. 1998. V. 108. N 13. P. 5432-5448.
9. Maroulis G., Makris C., Xenides D., Karamanis P. Electric dipole and quadrupole moment and dipole polarizability of CS, SiO and SiS // Mol. Phys. 2000. V. 98. N 8. P. 481-491.
10. Maroulis G. Accurate electric multipole moment, static polarizability and hyperpolarizability derivatives for N2 // J. Chem. Phys. 2003. V. 118. N 6. P. 2673-2687.
11. Temkin A. Internuclear dependence of the polarizability of N2 // Phys. Rev. A. 1978. V. 17. N 3. P. 1232-1235.
12. Varandas A.J.C., Rodrigues S.P.J. Internuclear dependence of static dipole polarizability in diatomic molecules // Chem. Phys. Lett. 1995. V. 245. N 1. P. 66-74.
13. Булдаков М.А., Матросов И.И. Поляризуемость двухатомной молекулы как функция межъядерного расстояния // Оптика и спектроскопия. 1995. Т. 78. № 1. С. 26-30.
14. Булдаков М.А. Поляризуемость двухатомных гомоядерных молекул: функция межъядерного расстояния // Оптика атмосф. и океана. 2002. Т. 15. № 9. С. 829-833.
15. Булдаков М.А., Черепанов В.Н. Электронная поляризуемость молекул N2 и O2: роль обменных взаимодействий // Оптика атмосф. и океана. 2003. Т. 16. № 11. С. 1015-1020.
16. Hettema H., Wormer P.E.S., Jorgensen P., Jensen H.J.A., Heldaker T. Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2 // J. Chem. Phys. 1994. V. 100. N 2. P. 1297-1302.
17. Jamorski C., Casida M.E., Salahub D.R. Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study // J. Chem. Phys. 1996. V. 104. N 13. P. 5134-5147.
18. Spelsberg D., Meyer W. Ab initio dynamic dipole polarizabilities for O2, its photoabsorption spectrum in the Schumann-Runge region, and long-range interaction coefficients for its dimer // J. Chem. Phys. 1998. V. 109. N 22. P. 9802-9810.
19. Spelsberg D., Meyer W. Dynamic multipole polarizabilities, reduced spectra, and interaction coefficients for N2 and CO // J. Chem. Phys. 1999. V. 111. N 21. P. 9618-9624.
20. Wolniewicz L. Nonadiabatic energies of the ground state of the hydrogen molecule // J. Chem. Phys. 1995. V. 103. N 5. P. 1792-1799.
21. Wolniewicz L., Dressler K. The B1 u+, B 1 u+, С1 u, and D1 u states of the H2 molecule. Matrix elements of angular and radial nonadiabatic coupling and improved ab initio potential energy curves // J. Chem. Phys. 1988. V. 88. N 6. P. 3861-3870.
22. Masili M., Starace A.F. Static and dynamic dipole polarizability of the helium atom using wave functions involving logarithmic terms // Phys. Rev. A. 2003. V. 68. N 1. P. 012508.
23. Mercouris T., Themelis S.I., Nicolaides C.A. Nonperturbative theory and computation of the nonlinear response of He to dc and ac fields // Phys. Rev. A. 2000. V. 61. N 1. P. 013407.
24. Tang A.Z., Chan F.T. Dynamic multipole polarizability of atomic hydrogen // Phys. Rev. A. 1986. V. 33. N 6. P. 3671-3678.
25. Wright J.S., Buenker R.J. MRD-Cl potential surfaces using balanced basis sets. III. HCl and N2 // J. Chem. Phys. 1985. V. 83. N 8. P. 4059-4068.
26. Speisberg D., Meyer W. Dipole-allowed excited states of N2: Potential energy curves, vibrational analysis, and absorption intensities // J. Chem. Phys. 2001. V. 115. N 14. P. 6438-6449.
27. Speisberg D., Meyer W. Dynamic multipole polarizabilities, reduced spectra, and interaction coefficients for N2 and CO // J. Chem. Phys. 1999. V. 111. N 21. P. 9618-9624.
28. Mukherjee P.K., Ohno K. Dynamic polarizabilities and Rydberg states of silicon, phosphorous, and sulfur // Phys. Rev. A. 1989. V. 40. N 4. P. 1753-1759.
29. Hettema H., Wormer P.E.S. Frequency-dependent polarizabilities and van der Waals coefficients of half-open-shell systems in the time-dependent coupled Hartree-Fock approximation // J. Chem. Phys. 1990. V. 93. N 5. P. 3389-3396.
