Ab initio study of vibrational anharmonic coupling effects in oligo(para-phenylenes)

2002 ◽  
Vol 116 (24) ◽  
pp. 10921-10931 ◽  
Author(s):  
G. Heimel ◽  
D. Somitsch ◽  
P. Knoll ◽  
E. Zojer
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Coupling Effects ◽  
Anharmonic Coupling

Ab Initio Study of Vibrational Anharmonic Coupling Effects in Oligo(para-phenylenes)

2001 ◽  
Vol 708 ◽  
Author(s):  
G. Heimel ◽  
D. Somitsch ◽  
P. Knoll ◽  
E. Zojer
Keyword(s):  
Quantum Chemical ◽  
Fermi Resonance ◽  
Semiempirical Methods ◽  
Quantum Mechanical ◽  
Ab Initio Study ◽  
Coupling Effects ◽  
Anharmonic Coupling ◽  
Combination Bands ◽  
Ab Inito ◽  
Anharmonic Force

ABSTRACTIn this study we present a theoretical approach to simulate vibrational anharmonic coupling effects seen in the Raman spectra of oligo(para-phenylenes). Quantum chemical ab inito methods are applied to determine anharmonic force constants and energy corrections on the harmonic vibrational frequencies of the isolated molecules. Semiempirical methods are applied to compute Raman intensities of fundamentals and combination bands. This methodology is then used to characterize a previously unassigned Fermi resonance around 1600 cm-1. The evolution of this quantum mechanical resonance with oligomer length and planarity is compared to experimental data.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Ab initio study of pentacene on Au(001) surface

2005 ◽  
Vol 589 (1-3) ◽  
pp. 8-18 ◽  
Author(s):  
Kyuho Lee ◽  
Jaejun Yu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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