Search results for "atomic"

Impulsive excitation of high vibrational states in I2–Xe complex on the electronic ground state

2010

Abstract High vibrational states, up to ν  = 22, are excited and investigated on the ground electronic state of a 1:1 I 2 –Xe complex isolated in solid Kr using femtosecond CARS technique and spontaneous resonant Raman measurements. The results show that this system is a promising candidate for investigations of coherent control of bimolecular reactions by using vibrational wavepackets on the ground electronic state.

Excitation Energy-Transfer in the LH2 Antenna of Photosynthetic Purple Bacteria via Excitonic B800 and B850 States

2000

A newly developed CIEM method that uses a combination of semi-empirical or ab-initio configuration interaction methods and exciton theory to predict electronic energies, eigenstates, absorption and CD spectra of aggregated chromophoric systems with environmental interactions included is extended and used for estimation of excitation energy transfer rates. Excitonic energy levels of the two ring systems the B800 and the B850 of the light harvesting antenna LH2 of Rhodopseudomonas acidophila and the corresponding absorption spectrum were calculated by assuming inter-ring interactions to be zero. Excitation energy transfer rates were calculated by using the Fermi Golden rule with the dipole - …

Excitation energies and photoabsorption oscillator strengths of the Rydberg series in CF3Cl. A linear response and quantum defect study.

2007

Vertical excitation energies of the CF(3)Cl molecule have been obtained from a response function approach with a CC reference function to determine absolute photoabsorption oscillator strengths in the molecular-adapted quantum defect orbital formalism (MQDO). The present work covers more highly excited Rydberg states than have been experimentally reported. Assessing of the reliability of the present calculations is provided through a comparative analysis between the results of the molecule and the Cl atom. This can be used to allow for predictions of the same type of properties in other analogous systems.

High-resolution spectroscopy and analysis of the ν4 band of 80SeF6

2001

Abstract The Fourier-transform spectrum of the ν4 bending region of 80 SeF 6 around 435 cm −1 has been recorded at a temperature of 217 K with a resolution of 2.3×10 −3 cm −1 . This fundamental has been analyzed using the set of programs called highly spherical top data system (HTDS). Altogether 958 transitions were assigned and fitted with an rms of 0.0003 cm −1 . The effective Hamiltonian was developed up to the fourth order. Parameters and simulations are presented. The ν4 band center is located at 435.099 cm −1 .

High Resolution Coherent Anti-Stokes Raman Spectroscopy (CARS) Of O 2 And CO 2

1988

With the help of high spectral quality (linewidth , 6 MHz) injection-locked flashlamp-pumped dye lasers, high resolution Coherent Anti-Stokes Raman Spectroscopy (CARS) has been applied to the study of the Q-branches of 0 2 and CO 2 . The Q-branch linewidths of 02 were obtained from the first nine transitions (J 2 = 1 to 17) recorded at pressures from 0.094 to 1 atm at room temperature. A least squares program was employed to fit calculated spectra to experimental spectra by adjusting different parameters. The collisional broadening coefficients we have obtained are consistent with available Raman data. We have also studied the Q-branch of the fundamental v1 band of CO 2 in the Fermi resonan…

Theoretical investigation of the electronic structure of fullerenes

1994

Summary form only given. Research in the growing family of fullerene compounds are in continuous expansion. Much theoretical and experimental effort has been devoted to the study of the electronic properties these carbon cages present. However, although significant work has been done, the purpose of this paper is to provide a detailed theoretical analysis of the electronic properties of several fullerenes. We have calculated the electronic structure of these carbon cages within the valence effective Hamiltonian (VEH) approach. The calculated one-electron energy levels are correlated with experimental UPS spectra. The good correlation between calculated and experimental values shows VEH appr…

High Resolution Coherent Raman Spectroscopy: Studies of Molecular Structures

1992

One of the main advantages of the non-linear coherent Raman techniques is the high resolution that can be achieved in rovibrational spectroscopy. Typically an instrumental function of the order of several thousandths of a wavenumber is routinely achieved in SRS or CARS experiments. Since the first recording of the stimulated Raman spectrum of 12CH4 in 1978 [1], numerous studies of molecules have been performed [2–8]. We have built a stimulated Raman experiment in Dijon in which particular attention has been paid to the frequency measurement of the Raman lines [9]. We will describe the application of our experiment to a wide variety of molecules over the last few years: linear molecules, sph…

Variable fractional Fourier processor: a simple implementation: erratum

1997

Spin-lattice relaxation of deuterated methyl groups: Implications of the pauli principle

1999

The high-field spin-lattice relaxation of deuterated methyl groups undergoing rotational tunneling is investigated theoretically. It is found that for systems showing a tunneling frequency comparable to accessible Larmor frequencies the relaxation to equilibrium of the Zeeman energy does not follow a simple exponential time dependence even in powdered samples due to a finite coupling to the relaxation of the tunneling system. This finding contrasts to the high-temperature behavior of reorienting methyl groups which undergo simple exponential relaxation. The nonexponentiality has its origin in the statistical coupling of the three deuteron spins due to the Pauli principle.

MQDO theoretical study of the C1Π–X1Σ+ band system of HCl

2008

Abstract Oscillator strengths for P, Q and R rotational lines belonging to the (0, v ″ = 0, 1) and (1, v ″ = 0, 1) bands for the C 1 Π–X 1 Σ + system of HCl have been theoretically studied. The calculations have been performed by following the molecular quantum defect orbital methodology, which has earlier proved to yield accurate intensities for transitions involving Rydberg states in a variety of molecular species. The results appear to be in good accord with the available experimental values. Predictions of a number of unknown intensities have also been made. We expect that the present data might be of help in the interpretation of future experimental measurements.