Quantum mechanical and quasi-classical trajectory reaction probabilities and cross sections for the S(1D) + H2,D2,HD insertion reactions.
Time-independent quantum mechanical (QM) and quasi-classical trajectory (QCT) calculations of reaction probabilities at total angular momentum J = 0 as a function of collision energy for the S(1D) + H2(v = 0, j = 0), S(1D) + D2(v = 0, j = 0) and S(1D) + HD(v = 0, j = 0) reactions have been performed on a recent ab initio potential energy surface. In addition, QCT calculations of integral cross sections as a function of collision energy (the excitation functions) have been carried out for the same reactions. The QCT excitation functions and those obtained by applying a capture model to the QM reaction probabilities are compared with the available experimental determinations. The QCT and QM methods reproduce the shape of the measured excitation functions quite satisfactorily. However, the theoretical intramolecular and intermolecular isotope effects are in disagreement with those obtained experimentally.
Bañares
L
L
Departamento de Química Física, Facultad de Química, Universidad Complutense, 28040 Madrid, Spain. banares@quim.ucm.es
Castillo
J F
JF
Honvault
P
P
Launay
J M
JM