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2 Polish Journal of Chemistry

2 1998

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Understanding the adiabatic approximation; the accurate data of H2 transferred to H3(+)

Hinze J., Alijah A., Wolniewicz L.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1293-1303

Different ab initio calculations of the rotation-vibrational states of H3(+) and its isotopomers are reviewed. In the critical discussion of the results obtained by various authors, we have attempted to analyse the origin of the slight differences remaining (i) due to the inadequacies in the potential surface or (ii) due to the adiabatic approximation used.

Adiabatic separations of the vibrational motions in HeH2(+) and the calculation of metastable states

Spirko V., Jurek M., Kraemer W.P.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1389-1397

Recent ab initio calculated potential energy data for the ground electronic state of HeH2(+) are used to construct a new potential function, which is suitable to describe the interaction between He and H2(+) at low collision energies. All bound and the lowest quasi-bound rotation-vibrational levels of HeH2(+) are evaluated within the framework of the Sutcliffe-Tennyson Hamiltonian for triatomic molecules neglecting Coriolis interactions between the states. Adiabatic separations of the vibrational motions are used to simply the calculation of the bound and quasi-bound levels close to the dissociation limit. Comparison with the results of full-dimensional calculations shows that a very good agreement is obtained when separating adiabatically the high-frequency H2(+) stretching motion from the remaining two low-frequency modes and that further separation of the low-frequency motions still provides useful approximations for the positions of the bound and lowest quasi-bouns states.