The Journal of Chemical Physics, Volume 80, Pages 969-1710American Institute of Physics., 1984 - Chemistry |
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A₁ absorption acetonitrile adiabatic amplitudes angle angular momentum approximation atoms axis band basis set bond lengths calculations Chem clusters cm¯¹ coefficients collision computed configuration coordinates correlation corresponding coupling crystallites curve D₂ density dependence derived diatomic dipole dipole moment dissociation distribution dynamics effect eigenvalues electron energy equation excited experimental fluorescence frequency Gaussian orbitals geometry H₂ Hamiltonian HD(v hydrogen hyperfine intensity interaction ionization kcal/mol kinetic laser Lett levels linear linewidth matrix elements MCSCF MCSCF/CI molecular molecule motion nitroxide observed obtained orbitals oscillator parameters peak photolysis photon Phys polarization potential potential energy surface quantum numbers rate constants reaction relaxation resonance respectively rotational shown in Fig singlet solution spectra spectrum spin structure surface symmetry Table temperature theory thermodynamic tion trajectories transition triplet valence values vector vibrational water molecule wave function