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Improved lower and upper bounds for dipole transition moments [PDF]

Journal of Physics B: Atomic and Molecular Physics, 1986
The effective-bounds formulae for dipole transition moments introduced by Anderson and Weinhold (1974) have been strengthened significantly without altering the approximate wavefunctions by two procedures, each of which modifies the transition operator.
C Laughlin, Maurice Cohen, D V I Roginsky   +2 more
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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].
Daniel D. Konowalow, Walter J. Stevens, Lyn B. Ratcliff   +2 more
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Dipole moment surfaces of the CH4 + •X → CH3• + HX (X = F, Cl) reactions from atomic dipole moment surfaces, and the origins of the sharp extrema of the dipole moments near the transition states.

Journal of Physical Chemistry A, 2013
The partitioning of the dipole moment of an isolated molecule or that of a reacting system is reviewed and applied to a dynamic reacting system whereby the system's dipole moment surface is constructed in parallel to its potential energy surface.
C. Matta, S. Sowlati-Hashjin, A. Bandrauk   +2 more
semanticscholar   +1 more source

An Accurate Calculation of Potential Energy Curves and Transition Dipole Moment for Low-Lying Electronic States of CO

, 2013
In this paper, potential energy curves for the X1Σ+, a3Π a'3Σ+, d3Δ, A1Π and I1Σ− states of CO have been calculated using complete active space self-consistent field and multi-reference configuration interaction methods.
Lu Peng-Fei, Y. Lei, Yu Zhong-Yuan, Gao Yu-Feng, Gao Tao   +4 more
semanticscholar   +1 more source

Calculation of transition dipole moment in fluorescent proteins--towards efficient energy transfer.

Physical Chemistry, Chemical Physics - PCCP, 2012
Förster Resonance Energy Transfer (FRET) between fluorescent proteins (FPs) is widely used to construct fluorescent sensor proteins, to study intracellular protein-protein interactions and to monitor conformational changes in multidomain proteins ...
T. Ansbacher, H. K. Srivastava, T. Stein, R. Baer, M. Merkx, Avital Shurki   +5 more
semanticscholar   +1 more source

Semirigorous bounds for the dipole moments and transition moments of the LiH molecule

The Journal of Chemical Physics, 1978
Weinhold’s formula for the upper and lower bounds to transition moments is extended to include transitions between states of the same symmetry. Chong’s semirigorous expression for the lower bound to the overlap between the approximate and the true wavefunctions is studied and applied to the calculation of error limits for the dipole moments and ...
Delano P. Chong, Stephen R. Langhoff
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How and why do transition dipole moment orientations depend on conformer structure?

Journal of Physical Chemistry A, 2011
A remarkable influence of the orientation of a polar side chain on the direction of the S(1) ← S(0) transition dipole moment of monosubstituted benzenes was previously reported from high-resolution electronic spectroscopy.
C. Brand, W. Meerts, M. Schmitt
semanticscholar   +1 more source

A note on the transition dipole moment of alkali dimers

The Journal of Chemical Physics, 1981
A correlation is observed between the dipole moment D and the frequency ν of the Li2 and Na2 X → A and X → B transitions: the product D2(R)ν(R) is. independent of the internuclear separation R. This is used to predict D(R) for the X → A and X → B transitions of K2. (AIP)
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Three-dimensional orientation of the Qy electronic transition dipole moment within the chlorophyll a molecule determined by femtosecond polarization resolved VIS pump-IR probe spectroscopy.

Journal of the American Chemical Society, 2008
Chlorophyll a (Chl a) is the most abundant pigment on earth. In all plants, algae, and cyanobacteria, it plays a pivotal role as an antenna and reaction center pigment in the primary steps of photosynthesis.
M. Linke, A. Lauer, T. von Haimberger, A. Zacarías, K. Heyne   +4 more
semanticscholar   +1 more source

Core polarization corrections to magnetic dipole moments and transitions

Zeitschrift für Physik A Hadrons and nuclei, 1973
Core polarization corrections to ground state magnetic dipole moments are calculated in first-order perturbation theory, with the use of Sussex matrix elements. These corrections are introduced in the particle-(hole-) core coupling model. It is shown that the need for effectivegs factors in the calculation of magnetic moments can be explained largely ...
Michel Waroquier, G. Vanden Berghe, Kristiaan Heyde   +2 more
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