Precise measurement of the ground state dipole moment of CaI

1985 ◽  
Vol 83 (6) ◽  
pp. 2744-2747 ◽  
Author(s):  
W. E. Ernst ◽  
J. Kändler ◽  
J. Lüdtke ◽  
T. Törring
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Precise Measurement ◽  
Ground State Dipole Moment

scholarly journals A new ab initio ground-state dipole moment surface for the water molecule

2008 ◽  
Vol 128 (4) ◽  
pp. 044304 ◽  
Author(s):  
Lorenzo Lodi ◽  
Roman N. Tolchenov ◽  
Jonathan Tennyson ◽  
A. E. Lynas-Gray ◽  
Sergei V. Shirin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Ground State Dipole Moment

RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT

2013 ◽  
Vol 12 (01) ◽  
pp. 1250099 ◽  
Author(s):  
K. HATUA ◽  
PRASANTA K. NANDI
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Rational Design ◽  
Theoretical Study ◽  
Basis Sets ◽  
Ground State Dipole Moment ◽  
Donor Acceptor ◽  
Equilibrium Structures ◽  
Different Order ◽  
Different Levels

A number of charge transferring molecules with varying electron donor, acceptor and π-conjugative paths have been considered for the theoretical study of their NLO properties in terms of the linear polarizability and the ground state dipole moment. The equilibrium structures are calculated at the HF, MP2 and B3LYP levels, respectively. The longitudinal components of NLO coefficients are calculated by using HF, MP2, B3LYP, BHHLYP, CAM-B3LYP, and wB97XD methods for 6-31+G(p,d) and 6-311++G(p,d) basis sets. The hyperpolarizabilities obtained at different levels of calculation showed a fairly consistent trend. The relationships between hyperpolarizabilities, polarizability and ground state dipole moment have been proposed by considering only the two-level term in the standard sum-over-state (SOS) expressions and the generalized Thomas–Kuhn (TK) sum rule. The ab initio calculated first- and second-hyperpolarizabilities fairly correlate with the reduced 2-level contributions relating to the linear polarizability and ground state dipole moment. For a given length of conjugation the stronger enhancement of cubic polarizability arises from the increase of quadratic polarizability for comparable values of linear polarizability and dipole moment. The idea developed in the present work can be used to make a rational design of potential NLO-phores.

Sideband Double Modulation: The Ground State Dipole Moment of SiF4

1993 ◽  
Vol 161 (1) ◽  
pp. 264-268 ◽  
Author(s):  
A. Ainetschian ◽  
W.A. Kreiner ◽  
M.P. Coquard ◽  
M. Loete
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Ground State Dipole Moment ◽  
Double Modulation

The ground-state dipole moment of fully deuterated methane, CD4

1982 ◽  
Vol 91 (2) ◽  
pp. 499-502 ◽  
Author(s):  
W.A. Kreiner ◽  
H.D. Rudolph ◽  
A.G. Robiette
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Ground State Dipole Moment

ENHANCEMENT OF EFFECTIVE SECOND-ORDER NONLINEARITY IN POLED POLYMERS BY INTRODUCING THE CHROMOPHORES WITH LOW GROUND STATE DIPOLE MOMENT

2003 ◽  
Vol 12 (03) ◽  
pp. 357-365 ◽  
Author(s):  
ANJUN QIN ◽  
FENGLIAN BAI ◽  
CHENG YE
Keyword(s):  
Dipole Moment ◽  
Electrostatic Interaction ◽  
Polymer Films ◽  
Ground State ◽  
Nonlinear Optical ◽  
Second Order ◽  
Optical Coefficient ◽  
Ground State Dipole Moment ◽  
Nonlinear Optical Coefficient ◽  
Second Order Nonlinearity

The strategy of introducing the chromophores with low ground state dipole moment had been discussed to overcome the effect of the electrostatic interaction between the chromophores in the poled polymer films on its nonlinearity. As a result, the effective nonlinear optical coefficient d33 of the poled films, containing the chromophores with μg in the range of 3.5–5.5 D, will enhance at least 15%, even over 30%, compared to that of 7.5 D if the first hyperpolarizabilities (β) of chromophores are in the same magnitudes. And, under the above assumption, the same level of the d33 could even be achieved by utilizing the chromophores with μg as low as 2.2 D.

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