Excitation and Deexcitation of Benzene

This chapter contains sections titled: - Introduction; - The Nature of the Lower Excited States of Benzene; - Transitions Between Lower Energy States; - Excited State Geometry; - The Influence of the Environment on Electronic States; - The S1 ↔ S0 Radiative Transition; - The S1 ↔ Triplet Radiationless Transition; - The S1 → S0 Radiationless Transition; - The T1 → S0 Phosphorescence Transition; - The T1 → S0 Radiationless Transition; - Transitions from Higher (n > 1) Excited States; - Relevant Photochemical Reactions of Excited States of Benzene; - Benzene Excimer; - Conclusioninfo:eu-repo/semantics/publishedVersio

A MOLECULAR ORBITAL TREATMENT OF ACETYLENE INCLUDING ALL ELECTRONS∗ELECTRONS^{*}

$^{*}$Supported by the National Academy of Sciences and the National Science Foundation.Author Institution: Department of Chemistry, Indiana University“The Roothaan SCF procedure has been applied to acetylene, taking into account all 14 electrons of the molecule. The three- and four-center integrals involving the ls orbitals of the carbons have been neglected, and all other multicenter integral have been evaluated by the Mulliken approximation. The calculated ionization potential, as well as the wave-length of the first $\pi \to \pi^{*}$ transition, are in fair agreement with the experimental values. The results of the electron population analysis are also in agreement with experiment and with the current views on hybridization.

Numerical simulation of geophysical heat transfer in permafrost areas

Due to the impending resource development in the colder regions of the earth, a realistic appraisal of the effects of heat additions to permafrost layers is a practical necessity. An effective digital technique is developed for simulation of heat transfer in earth formations which are initially frozen. Three specific examples are investigated: (1) production of oil through a well which penetrates a permafrost layer, (2) injection of a relatively hot liquid down a well and into a reservoir which lies below a permafrost layer, and (3) placement of a volumetric heat source in a permafrost layer to simulate the disposal of radioactive wastes. Temperature fields and melting-front locations are computed, and parametric studies include the effects of varying the thermal properties of permafrost and the physical geometry of the heat transfer model.Mechanical Engineering, Department o

Numerical solutions of problems defined on an infinite interval

A method is presented to numerically determine unknown initial conditions for multi-point boundary value problems in which one or more boundary values is specified at a value of the independent variable that is arbitraril large; i.e., at "infinity." Approximations to the solutions of problems of this class have been generated before, but the method presented here makes possible the generation of accurate solutions with only a fraction of the computational time and effort that was previously required for comparable accuracy. The method makes use of a non-linear sequence-to-sequence transformation to extrapolate an accurate solution from a minimum of information. In addition to presenting the general method, results of its application to two problems of practical importance are also included. Comparisons with results from other methods are made and conclusions drawn.Mechanical Engineering, Department o