Results 311 to 320 of about 469,777 (370)

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, Tadashi Okada, Noboru Mataga, C. Brittinger, J.-C. Frühling   +4 more
openaire   +2 more sources

Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction

The Journal of Physical Chemistry A, 2023
We develop response-function algorithms for dipole moments and transition dipole moments for compressed multistate pair-density functional theory (CMS-PDFT). We use the method of undetermined Lagrange multipliers to derive analytical expressions and validate them using numerical differentiation.
Aleksandr O. Lykhin, Moritz K. A. Baumgarten, Donald G. Truhlar, Laura Gagliardi   +3 more
openaire   +2 more sources

Transition dipole moments of the lithium dimer

Atomic Data and Nuclear Data Tables, 2013
In addition to knowledge of interatomic adiabatic potential energy curves of diatomic systems, it is essential to know electronic transition dipole moments. They are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping.
Józef E. Sienkiewicz, P. Jasik
openaire   +2 more sources

Dipole Transition Moments of Chromate Ion

The Journal of Chemical Physics, 1970
A LCAO–MO parametric calculation of chromate ion in terms of a single quantity β, the ligand mixing coefficient, has been carried out. The values of both dipole length (QtheoretL) and dipole velocity (QtheoretV) transition moments for A11 → 1T2 (t1 → 2e) transition of the chromate ion have been computed as functions of ligand mixing coefficient on the ...
S. P. Tandon, S. S. L. Surana
openaire   +2 more sources

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, Per Jensen
openaire   +2 more sources

A Ladder-type Dye with Large Transition Dipole Moment for Solvatochromism and Microphase Visualization.

ACS Applied Materials and Interfaces, 2019
Large transition dipole moment is usually pursued by strategies of twisted intramolecular charge transfer (TICT) or planar intramolecular charge transfer (PICT) to obtain obvious Stokes shifts and dramatic color changes with tuning of polarities. However,
Jian Cao, Qi‐Ming Liu, Si-jie Bai, Hua-Chun Wang, Xiancheng Ren, Yun-Xiang Xu   +5 more
semanticscholar   +1 more source

Morphology‐Dependent Luminescence and Optical Waveguide Property in Large‐Size Organic Charge Transfer Cocrystals with Anisotropic Spatial Distribution of Transition Dipole Moment

Advanced Optical Materials, 2019
Organic cocrystals exhibiting active optical waveguide behaviors are strongly related to the total internal reflection, molecule stacking modes, and the spatial distribution of transition dipole moment (µ) in crystals.
Jing Wang, Shitong Zhang, Shuping Xu, Aisen Li, Bao Li, L. Ye, Yijia Geng, Yu Tian, Weiqing Xu   +8 more
semanticscholar   +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, William A. Lester, Peter Reynolds   +2 more
openaire   +2 more sources

Precise determination of the orientation of the transition dipole moment in a Bodipy derivative by analysis of the magnetophotoselection effect.

Physical Chemistry, Chemical Physics - PCCP, 2018
Magnetophotoselection effects, observed for the lowest triplet state of a boron-dipyrromethene (Bodipy) derivative by time-resolved electron paramagnetic resonance (TR-EPR) spectroscopy, have been exploited to determine with a good precision of about 5 ...
A. Toffoletti, Zhijia Wang, Jianzhang Zhao, M. Tommasini, A. Barbon   +4 more
semanticscholar   +1 more source

Tunable Dipole Moment in Janus Single-Layer MoSSe via Transition-Metal Atom Adsorption

Journal of Physical Chemistry C, 2019
Intrinsic dipole moment is an important characteristic of Janus single-layer MoSSe. Tuning the dipole moment would broaden the potential applications of Janus MoSSe in the field of piezoelectricity...
Shengdan Tao, Bo Xu, Jing Shi, Shuying Zhong, X. Lei, Gang Liu, Musheng Wu   +6 more
semanticscholar   +1 more source