scholarly journals Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Prediction of Vibrational Spectra for the HO2···(H2O)n(n= 1−2) Hydrogen Bonded Complexes

2006 ◽  
Vol 110 (10) ◽  
pp. 3686-3691 ◽  
Author(s):  
Kristin S. Alongi ◽  
Theodore S. Dibble ◽  
George C. Shields ◽  
Karl N. Kirschner
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
Potential Energy Surfaces ◽  
Energy Surfaces ◽  
Atmospheric Concentrations ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Deconstructing Vibrational Motions on the Potential Energy Surfaces of Hydrogen-Bonded Complexes

CCS Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 829-835 ◽  
Author(s):  
Bingbing Zhang ◽  
Shuo Yang ◽  
Qian-Rui Huang ◽  
Shukang Jiang ◽  
Rongjun Chen ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

2012 ◽  
Vol 2012 ◽  
pp. 1-17 ◽  
Author(s):  
Marek J. Wójcik ◽  
Marek Boczar ◽  
Łukasz Boda
Keyword(s):  
Hydrogen Bonds ◽  
Potential Energy ◽  
Benzoic Acid ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Low Frequency ◽  
Fermi Resonance ◽  
Tunneling Splittings ◽  
Energy Surfaces ◽  
Hydrogen Bonded

Theoretical model for vibrational interactions in the hydrogen-bonded benzoic acid dimer is presented. The model takes into account anharmonic-type couplings between the high-frequency O–H and the low-frequency O⋯O stretching vibrations in two hydrogen bonds, resonance interactions between two hydrogen bonds in the dimer, and Fermi resonance between the O–H stretching fundamental and the first overtone of the O–H in-plane bending vibrations. The model is used for theoretical simulation of the O–H stretching IR absorption bands of benzoic acid dimers in the gas phase in the first excited singlet state. Ab initio CIS and CIS(D)/CIS/6-311++G(d,p) calculations have been carried out in the à state of tropolone. The grids of potential energy surfaces along the coordinates of the tunneling vibration and the low-frequency coupled vibration have been calculated. Two-dimensional model potentials have been fitted to the calculated potential energy surfaces. The tunneling splittings for vibrationally excited states have been calculated and compared with the available experimental data. The model potential energy surfaces give good estimation of the tunneling splittings in the vibrationally ground and excited states of tropolone, and explain monotonic decrease in tunneling splittings with the excitation of low-frequency out-of-plane modes and increase of the tunneling splittings with the excitation of low-frequency planar modes.

Bond-length alternation and vibrational spectra of polyacetylene

1984 ◽  
Vol 62 (12) ◽  
pp. 1226-1231 ◽  
Author(s):  
M. Takahashi ◽  
J. Paldus
Keyword(s):  
Potential Energy ◽  
Bond Length ◽  
Vibrational Spectra ◽  
Potential Energy Surfaces ◽  
Reasonable Agreement ◽  
Energy Surface ◽  
Equilibrium Geometry ◽  
Bond Length Alternation ◽  
Cyclic Polyene ◽  
Energy Surfaces

The effect of bond-length alternation on the main features of the Raman vibrational spectra of polyacetylene is examined. It is shown that the semiempirical potential energy surfaces for cyclic polyene models, which display the bond-length alternating equilibrium geometry, yield vibrational frequencies that are in reasonable agreement with observed principal Raman bands. However, these frequencies are rather insensitive to the details of the potential energy surface employed, thus explaining the controversy between earlier computations (Ovchinnikov et al.) and the experimental evidence of bond-length alternation in all-trans polyacetylene (Fincher, Jr., et al.). Nevertheless, the normal mode character of these vibrations qualitatively changes with the introduction of the bond-length alternation.

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