Vibrational anharmonicity effects in electronic tunneling through molecular bridges

2006 ◽  
Vol 125 (11) ◽  
pp. 111103 ◽  
Author(s):  
Daria Brisker ◽  
Uri Peskin
Keyword(s):  
Vibrational Anharmonicity ◽  
Electronic Tunneling

Vibrational anharmonicity in ethylenic compounds

1991 ◽  
Vol 145 (2) ◽  
pp. 251-261 ◽  
Author(s):  
J.L. Duncan ◽  
G.E. Robertson
Keyword(s):  
Vibrational Anharmonicity

Influence of conjugation length on ultrafast electronic tunneling in organic semiconductor thin films

2018 ◽  
Vol 20 (38) ◽  
pp. 25085-25095 ◽  
Author(s):  
Vincent V. Duong ◽  
Alexander L. Ayzner
Keyword(s):  
Molecular Electronics ◽  
Organic Molecules ◽  
Electron Delocalization ◽  
Conjugation Length ◽  
Conjugated Organic Molecules ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Semiconductor Thin Films ◽  
Electronic Tunneling ◽  
Rate Limiting

Electron delocalization in conjugated organic molecules is a rate-limiting step in maximizing the photo conversion efficiency of next generation photovoltaics and molecular electronics.

Vibration-rotation bands and rotational constants of dideuteroacetylene

1955 ◽  
Vol 232 (1190) ◽  
pp. 291-309 ◽  
Keyword(s):  
Resolving Power ◽  
Vibrational States ◽  
Absorption Bands ◽  
Rotational Constants ◽  
Vibrational Assignments ◽  
Vibrational Anharmonicity ◽  
A Value ◽  
Vibrational Levels ◽  
Vibration Rotation ◽  
Very High

Nine vibrational absorption bands of dideutero-acetylene have been examined with very high resolving power. The rotational constants have been determined for the vibrational levels concerned, and the coefficients α i have been determined with more convincing accuracy than previously. In some of the bands the Q branches have been resolved, so that the l -doubling coefficients q i could be derived, and details could be established about the doublet components in some II levels. The results emphasize the need of high resolution if the vibrational assignments are to be unambiguous, and if reliable values of the rotational constants are to be derived. A value of B e has been obtained, and the vibrational anharmonicity coefficients have been considered briefly. Estimates of the centrifugal stretching constants D i in different vibrational states have been made, and one anomalous case has been found.

The Importance of Anharmonicity of The Vibrational Excited States in Chemical Kinetics

1975 ◽  
Vol 53 (20) ◽  
pp. 3069-3074 ◽  
Author(s):  
Jan Bron
Keyword(s):  
Transition State ◽  
Excited States ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Vibrational States ◽  
Vibrational Anharmonicity ◽  
Kinetic Isotope ◽  
Large Correction ◽  
Lower Temperature ◽  
Lower Temperature Region

The corrections to rate constants for an harmonicity of vibrational excited states have been evaluated over the temperature range of 200–1100 K. The reaction O2 + X, where X is H or D, has been chosen as the model system. Only the influence of vibrational anharmonicity of the triatomic transition state has been determined. Two geometric shapes for the transition state, bent and isosceles configurations, have been investigated in detail by the bond order method.It is found that the correction can be large, depending upon the geometry and force field of the transition state and the temperature. The magnitude of the correction for anharmonicity of the vibrational excited states depends mainly, at a particular temperature, on the strength of the O—X bond in the transition state. In the case of a large correction, anharmonicity may lead to a nonlinear Arrhenius plot.Because of cancellation effects, the correction for anharmonicity of the excited vibrational states in kinetic isotope effects can be ignored in the lower temperature region. It has also been found that anharmonicity of the vibrational groundstate can explain unexpected large isotope effects.

scholarly journals Probing 2D Magnetism through Electronic Tunneling Transport

2021 ◽  
pp. 110235
Author(s):  
Gen Long ◽  
Yutong Chen ◽  
Songge Zhang ◽  
Ning Wang ◽  
Yang Chai ◽  
...  
Keyword(s):  
Electronic Tunneling ◽  
Tunneling Transport

Vibrational anharmonicity of oxide and fluoride scheelites

1983 ◽  
Vol 16 (20) ◽  
pp. 3851-3859 ◽  
Author(s):  
P Blanchfield ◽  
Tu Hailing ◽  
A J Miller ◽  
G A Saunders ◽  
B Chapman
Keyword(s):  
Vibrational Anharmonicity

Applications and Extensions of Statistical Theories

1996 ◽  
Author(s):  
Tomas Baer ◽  
William L. Hase
Keyword(s):  
Transition State ◽  
Density Of States ◽  
Rate Constant ◽  
Accurate Calculation ◽  
Vibrational Anharmonicity ◽  
Reactant Molecule ◽  
Rotational Coupling

The RRKM rate constant as given by equation (6.73) in the previous chapter is expressed as a ratio of the sum of states in the transition state and the density of states in the reactant molecule. An accurate calculation of this rate constant requires that all vibrational anharmonicity and vibrational/rotational coupling be included in calculating the sum and density.

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