Showing papers by "Vl.G. Tyuterev published in 2000"
TL;DR: In this article, an empirical potential energy surface (PES) of the electronic ground state of ozone was optimized using the EKE Hamiltonian and experimental spectroscopic high-resolution data.
75 citations
TL;DR: In this paper, a theoretical model for an effective hamiltonian in terms of irreducible tensor operators recently adapted to symmetric top molecules has been used in order to consider simultaneously all available transitions between the lowest three polyads of the molecule.
53 citations
TL;DR: In this paper, the third-order contributions to the dipole moment function of ozone have been evaluated from available experimental values of the transition moment parameters for the second overtone and ternary combination vibration-rotation bands.
Abstract: The third-order contributions to the dipole moment function of ozone has been evaluated from available experimental values of the transition moment parameters for the second overtone and ternary combination vibration–rotation bands. The calculations are based on the formalism of effective dipole moment operators. The purely vibrational part of the transformed transition moment operators for three-quanta bands is presented in the form suitable for an iterative programming. It allows one to determine the values and to make the optimal choice of signs of the third derivatives of the dipole moment function using the transition moment parameters deduced from experimental spectra. The estimation of the errors have been done by an error propagation of uncertainties in anharmonicity parameters of the potential function and previously determined first- and secondorder dipole moment derivatives.
26 citations
TL;DR: In this paper, the infrared spectra of 16O3 in the range 1300-1500 cm−1 have been recorded at high resolution (0.007-cm−1), with a large product p×l=32.4-Torr×3212 cm, and a good S/N ratio≅500.
5 citations
TL;DR: In this article, a generalization of the reduction transformation performed for the polynomial effective rotational Hamiltonian H has been proposed, which substantially changes the form of the initial Hamiltonian, which restricts the region of applicability (J < J*) of the reduced Hamiltonian represented in a class of elementary functions in terms of angular momentum operators.
Abstract: The transformation of the effective rotational Hamiltonian H of nonrigid X
2
Y molecules to the form having a minimum number of diagonals in the basis of rotational functions of a symmetric top is discussed. Such a transformation is a generalization of the reduction transformation performed for the polynomial effective Hamiltonian H. It is shown that in the general case the transformation substantially changes the form of the initial Hamiltonian, which restricts the region of applicability (J
2 citations