Results 251 to 260 of about 136,422 (276)

Dipole Moments and the Direction of the Transition Dipole Moment of Some Intramolecular Exciplexes

Berichte der Bunsengesellschaft für physikalische Chemie, 1988
AbstractThe dipole moments of some intramolecular exciplex systems have been determined from the effect of an electric field on their fluorescence and are compared to those estimated from solvent shift measurements. The charge transfer between the donor and acceptor subunits is between 0.6 and 0.9 of a full charge transfer.
Wolfram Baumann, J.‐C. Frühling, C. Brittinger, T. Okada, N. Mataga   +4 more
openaire   +1 more source

Electronic transition dipole moment functions for NaK

Journal of Molecular Spectroscopy, 1985
Abstract Phase-consistent electronic transition dipole moment functions were calculated (as a function of internuclear separation) for the 80 dipole selection rule allowed transitions in the manifold of states of NaK treated previously [W. J. Stevens, D. D. Konowalow, and L. B. Ratcliff, (1984) J. Chem. Phys. 80, 1215–1224].
Lyn B. Ratcliff, Daniel D. Konowalow, Walter J. Stevens   +2 more
openaire   +1 more source

Electric dipole transition moments and permanent dipole moments for spin–orbit configuration interaction wave functions

Computer Physics Communications, 2012
Abstract A procedure for calculating electric dipole transition moments and permanent dipole moments from spin–orbit configuration interaction (SOCI) wave functions has been developed in the context of the COLUMBUS ab initio electronic structure programs.
B. Roostaei, W.C. Ermler
openaire   +1 more source

Transition dipole moments and transition probabilities of the NS radical

Journal of Quantitative Spectroscopy and Radiative Transfer, 2019
Abstract In this work, spectroscopic parameters and transition properties are studied for the X 2Π, B 2Π, B′ 2Σ+, a 4Π, and b 4Σ− states of the NS radical. It is found that the rotationless radiative lifetimes of the vibrational levels are approximately several µs for the B 2Π state, in order of 10 µs for the B ′Σ+ state, and 10 to 100 µs for the b ...
Dan Zhou, Deheng Shi, Jinfeng Sun
openaire   +1 more source

The Dipole Moment Surface and the Vibrational Transition Moments of H2O

Journal of Molecular Spectroscopy, 1993
Abstract We present here a detailed calculation of the vibrational transitions of the water molecule in its electronic ground state. The results have been obtained through approximately 5000 hr of computing (CPU) time and constitute the most complete and accurate calculation that exists for water.
U.G. Jorgensen, P. Jensen
openaire   +1 more source

Potential energy and transition dipole moment functions of

Molecular Physics, 2006
The potential energy curves of in its and states are constructed by morphing the appropriate icMRCI ab initio curves within the framework of the Reduced Potential Curve (RPC) approach of Jen[cbreve] and Pliva. The actual morphing is performed by fitting the RPC parameters to available experimental data.
T. [Sbreve]edivcová, V. [Sbreve]pirko
openaire   +1 more source

Multiphoton transitions in molecules with permanent dipole moments

Chemical Physics Letters, 1989
Abstract We use a nonperturbative treatment to study multiphoton transitions in molecules with permanent dipole moments. This generalizes the perturbative treatment of Scharf and Band (Chem. Phys. Letters 144 (1988) 165) for two-photon transitions in molecules with permanent dipole moments in the presence of electromagnetic fields of two frequencies,
Y.B. Band, R. Bavli, D.F. Heller
openaire   +1 more source

Computation of transition dipole moments by Monte Carlo

The Journal of Chemical Physics, 1992
Three Monte Carlo methods for computing transition dipole moments are presented. Two of these approaches are based on the use of multiple Monte Carlo ‘‘random walks’’ to sample different probability distributions. The remaining technique employs a single Monte Carlo walk and averages an analytic approximation to the Green’s function to sample other ...
R N Barnett, P J Reynolds, W A Lester
openaire   +1 more source

Configuration mixing effects on molecular dipole transition moments

Chemical Physics Letters, 1974
Abstract The behavior of dipole transition matrix elements between adiabatic eigenstates of diatomic molecules is explored in the region of large configuration mixing. It is demonstrated that the matrix element has a lorentzian shape as a function of internuclear distance. The effect of this shape on the spectrum of LiH is investigated.
M. Oppenheimer, K. Kirby Docken
openaire   +1 more source

Magnetic dipole transition moments and rotational strengths of vibrational transitions: an alternative formalism

The Journal of Physical Chemistry, 1986
The Lazzeretti-Zanasi electromagnetic shielding tensor defines the electric field induced at the Xth nucleus of a moleculewhen placed in a time-dependent electromagnetic field proportional to the time derivative of the magnetic field. We providehere a simple proof of the interrelationship of &O) and a tensor, ZA, recently defined by Stephens, which is ...
P. LAZZERETTI, ZANASI, Riccardo, P. J. STEPHENS   +2 more
openaire   +3 more sources