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Series

Biological and Chemical Physics

Peer Reviewed Articles

2012

Articles 1 - 3 of 3

Full-Text Articles in Physics

The Ultraviolet Spectrum Of Ocs From First Principles: Electronic Transitions, Vibrational Structure And Temperature Dependence, Johan A. Schmidt, M. S. Johnson, George C. Mcbane, Reinhard Schinke Aug 2012

The Ultraviolet Spectrum Of Ocs From First Principles: Electronic Transitions, Vibrational Structure And Temperature Dependence, Johan A. Schmidt, M. S. Johnson, George C. Mcbane, Reinhard Schinke

Peer Reviewed Articles

Global three dimensional potential energy surfaces and transition dipole moment functions are calculated for the lowest singlet and triplet states of carbonyl sulfide at the multireference configuration interaction level of theory. The first ultraviolet absorption band is then studied by means of quantum mechanical wave packet propagation. excitation of the repulsive 21A' state gives the main contribution to the cross section. Excitation of the repulsive 11A" state is about a factor of 20 weaker at the absorption peak (Eph ≈ 45 000 cm-1) but becomes comparable to the 21A' state absorption with decreasing ...


Multi-State Analysis Of The Ocs Ultraviolet Absorption Including Vibrational Structure, Johan A. Schmidt, M. S. Johnson, George C. Mcbane, Reinhard Schinke Apr 2012

Multi-State Analysis Of The Ocs Ultraviolet Absorption Including Vibrational Structure, Johan A. Schmidt, M. S. Johnson, George C. Mcbane, Reinhard Schinke

Peer Reviewed Articles

The first absorption band of OCS (carbonyl sulfide) is analyzed using potential energy surfaces and transition dipole moment functions of the lowest four singlet and the lowest four triplet states. Excitation of the 21A' state is predominant except at very low photon energies. It is shown that the vibrational structures in the center of the band are due to excitation of the 23A" triplet state, whereas the structures at the very low energies are caused by bending excitation in the potential wells of states 21A' and 11A".


Product Angular Distributions In The Ultraviolet Photodissociation Of N2O, George C. Mcbane, Reinhard Schinke Jan 2012

Product Angular Distributions In The Ultraviolet Photodissociation Of N2O, George C. Mcbane, Reinhard Schinke

Peer Reviewed Articles

The angular distribution of products from the ultraviolet photodissociation of nitrous oxide yielding O(1D) and N2(X1Σ+g) was investigated using classical trajectory calculations. The calculations modeled absorption only to the 21A'electronic state but used surface-hopping techniques to model nonadiabatic transitions to the ground electronic state late in the dissociation. Observed values of the anisotrophy parameter β, which decrease as the product N2 rotational quantum number jincreases, could be well reproduced. The relatively low observed βvalues arise principally from nonaxial recoil due to the very strong bending forces present ...