A comparison of combined IR and UV/Vis pump-probe measurements of diphenylcyclopropenone (DPCP) and diphenylacetylene (DPA) provides clear evidence that the photodecarbonylation of DPCP following excitation to its S2-state proceeds non-adiabatically to the electronic ground state of DPA. It is shown that transient absorption of electronically excited DPA is caused exclusively by photoexcitation...

We study the relaxation dynamics of pyrrole after excitation with an 8 eV pump pulse to a state just 0.2 eV below the ionization potential using vacuum ultraviolet/ultraviolet pump probe spectroscopy. Our measurements in conjunction with electronic structure calculations indicate that pyrrole undergoes rapid internal conversion to the ground state in less than 300 fs. We find that internal conv...

A theoretical study of molecular, electronic, and vibrational properties of the first excited state of the phenoxyl radical, A 2B2, is presented. The calculated molecular geometries, vertical and adiabatic excitation energies, and harmonic vibrational frequencies are compared with analogous results obtained for the ground state. The calculated excitation energies correspond well to experimental...

Decomposition of the energetic material FOX-7 (1,1-diamino-2,2-dinitroethylene, C2H4N4O4) is investigated both theoretically and experimentally. The NO molecule is observed as an initial decomposition product subsequent to electronic excitation. The observed NO product is rotationally cold (<35 K) and vibrationally hot (2800 K). The initial decomposition mechanism is explored at the complete ac...

CASSCF calculated wavefunctions are presented for three f-element metallocenes, MCOT2 (M = Ce, Th, Pu; COT = η(8)-C8H8). The configurational admixture of these systems is investigated and, where the ThCOT2 ground state is well-defined as a monodeterminantal Th(IV) state, the cerocene ground state is found to be strong multiconfigurational and to bear strong similarities to that of plutonocene. ...

Since charge-transfer-to-solvent ~CTTS! reactions represent the simplest class of solvent-driven electron transfer reactions, there has been considerable interest in understanding the solvent motions responsible for electron ejection. The major question that we explore in this paper is what role the symmetry of the electronic states plays in determining the solvent motions that account for CTTS...

‎This paper is devoted to get a ground state solution for a class of nonlinear elliptic equations with fast increasing weight‎. ‎We apply the variational methods to prove the existence of ground state solution‎.

A minimal quantum mechanical model for efficient molecular capture of photon energy is presented. The model is constructed from a bright electronic state which is accessed by a photoinduced transition from the ground state and an acceptor excited state which stores the photoenergy. The model permits rational design of the bright and acceptor electronic states to improve the capture of solar ene...

A self–contained and tutorial presentation of the diffusion Monte Carlo method for determining the ground state energy and wave function of quantum systems is provided. First, the theoretical basis of the method is derived and then a numerical algorithm is formulated. The algorithm is applied to determine the ground state of the harmonic oscillator, the Morse oscillator, the hydrogen atom, and ...