The decay paths on the singlet excited-state surface of 9H-adenine and the associated energy barriers have been calculated at the CAS-PT2//CASSCF level. There are three fundamental paths for the photophysics: two paths for the (1)L(b) state which are virtually barrierless at the present level of theory and correspond to formation of the (n,pi) intermediate and direct decay to the ground state a...

Photochemical decomposition of 3,3-dimethyldiazirine (DMD) has been computationally investigated by using high-level ab initio calculations in conjunction with the 6-31G and cc-pvdz basis sets. The geometries of minima and transition states, as well as conical intersection points in the seam of crossing of two surfaces, have been optimized with the complete active space self-consistent field (C...

We propose a method for characterising the energy level structure of a solid-state qubit by monitoring the noise level in its environment. We consider a model persistent-current qubit in a lossy resevoir and demonstrate that the noise in a classical bias field is a sensitive function of the applied field. In this paper, we propose a novel technique to characterise the energy level structure of ...

We present an investigation of Er photoluminescence in Y2O3 waveguides codoped with Eu . As a function of europium concentration we observe an increase in decay rate of the erbium I11/2 energy level and an increase of the ratio of photoluminescence emission from the I13/2 and I11/2 states. Using a rate equation model, we show that this is due to an energy transfer from the I11/2→I13/2 transitio...

The fine structure interval of P states in hydrogenlike systems can be determined theoretically with high precision, because the energy levels of P states are only slightly influenced by the structure of the nucleus. Therefore a measurement of the fine structure may serve as an excellent test of QED in bound systems or alternatively as a means of determining the fine structure constant α with v...

Electrogenerated chemiluminescence (ECL) involves a unique type of electron transfer that generates excited states, namely by the reaction of radical ions. When these excited states relax to a lower-level state, the emission of a photon is detected at a particular wavelength which is determined by the energy gap between the two states. An ECL response by the ion annihilation pathway is achieved...

The photoconductive excitation spectrum of GaP:N (ZnTe) diodes was measured irradiating the samples from pand n-side unter forward and reverse bias conditions. The ionization thresholds of S and Te donors as well as transitions from their ground states to excited bound levels with subsequent ionization by the electric field could be seen. The observed minima in the continuum above the ionizatio...

We study a natural conjecture regarding ferromagnetic ordering of energy levels in the Heisenberg model which complements the Lieb-Mattis Theorem of 1962 for antiferromagnets: for ferromagnetic Heisenberg models the lowest energies in each subspace of fixed total spin are strictly ordered according to the total spin, with the lowest, i.e., the ground state, belonging to the maximal total spin s...

Using an electronic spectrum of I2, Deslanders table and Birge-Sponer plots, vibrational and electronic parameters were calculated. The vibrational frequency, anharmonicity constant, dissociation energy and the equilibrium dissociation energy for the ground state were found to be 221.103 cm, 0.0119 cm, 12189 cm and 12300.2 cm, respectively. The vibrational frequency, anharmonicity constant, dis...

The UV-Vis absorption spectrum and LIF emission spectrum of I2 were found for the purpose of gaining information about the energy of the ground X( 1 Σg + ) and excited B( 3 Π0u + ) states. This information was compared to information obtained from the Gaussian program which uses quantum mechanical calculations and numerical approximations to predict electronic energy levels. The iodine molecule...