-
Article
Infrared and Raman spectra and vibrational analyses calculated with Moeller–Plesset perturbation theory of second order of nitrosoethylene and its chloro-derivatives
The conformational and structural stabilities of nitrosoethylene CH2=CH–N=O, chloronitrosoethylene CH2=CCl–N=O, and Dichloronitrosoethylene CCl2=CH–N=O were investigated by ab initio Moeller–Plesset perturbation ...
-
Article
Theoretical potential scans and vibrational spectra of vinyl selenonyl halides CH2=CH–SeO2X (X is F, Cl and Br)
The structure and conformational stability of vinyl selenonyl fluoride, chloride and bromide CH2=CH–SeO2X (X is F, Cl and Br) were investigated using density functional B3LYP/6-311+G** and ab initio MP2/6-311+G**...
-
Article
Normal coordinate analyses of 3,5-dichlorophenylcyanamide
The structure of 3,5-dichlorophenylcyanamide c-C6H3Cl2–NHCN was investigated by DFT-B3LYP and ab initio MP2 calculations with the 6-311+G** basis set. The planar to perpendicular rotational barrier was calculated...
-
Article
Conformational stability and normal coordinate analyses for 1-halovinyl azides CH2=CX–NNN (X is F, Cl and Br)
The conformational behavior of 1-halovinyl azides CH2=CX–NNN (X=F, Cl and Br) were investigated by DFT-B3LYP and ab initio MP2 calculations with the 6-311++G** basis set. The molecules were predicted to exist pre...
-
Article
Theoretical potential functions and vibrational analysis for halocarbonyl azides CXO-NNN (X=F, Cl and Br)
The structural stability of halocarbonyl azides CXO-NNN (X=F, CI and Br) was investigated by DFT and MP2 calculations using the 6-311++G** basis set. From the calculations, the molecules were found to have an s-c...
-
Article
Potential scans and potential energy distributions of normal vibrational modes of trichloroacetyl isocyanate
The conformational stability and vibrational infrared and Raman spectra of trichloroacetyl isocyanate (CCl3CONCO) were investigated by ab initio MP2 and density functional B3LYP calculations using the 6-311++G**...
-
Article
Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations
The structures of 3,3,3-trifluoromethyl ketene and 3,3-difluoromethyl ketene were studied by utilizing ab initio calculations with the 6-311++G** basis set at the (B3LYP) Density Functional level. Full optimi...
-
Article
Theoretical vibrational spectra of cyclohexanecarboxaldehyde
Vibrational spectra of cyclohexanecarboxaldehyde are calculated with density functional theory using the B3LYP functional together with a 6-311++G** basis set and presented. The results in the case of the inf...
-
Article
Ab Initio Calculations of Vibrational Frequencies, Potential Functions of Internal Rotations and Vibrational Infrared and Raman Spectra for 3,3,3-Trifluoropropanal
The conformational behavior and structure of 3,3,3,-trifluoropropal have been investigated by utilizing ab initio calculations with the 6-31G** basis set (valence double zeta basis with polarization functions on...
-
Article
An Investigation of Structural Stability and Internal Rotation in 3-Cyclopropenecarboxaldehyde and 3-Cyclopropenecarboxylic Acid Fluoride by ab initio Calculations
The structural stability and internal rotation in 3-cyclopropenecarboxaldehyde and 3-cyclo-propenecarboxylic acid fluoride were investigated by ab initio calculations with a 6-31G* atomic basis in the latter a...
-
Article
Nonlinear Charge Carriers in Polyacetylene
Conjugated organic polymers are intrinsically semiconductors but become conducting upon do** and photoconducting after optical excitation. In the low do** regime they show usually conduction without an as...
-
Article
Davydov Soliton Dynamics in Proteins: III. Applications and Calculation of Vibrational Spectra
The mechanism for energy and signal transport in proteins as suggested by Davydov is discussed. The idea is based on a coupling of amide-I oscillators to acoustic phonons in a hydrogen bonded chain. Results as...
-
Article
Davydov Soliton Dynamics in Proteins: II. The General Case
We performed long time simulations using the |D1> approximation for the solution of the Davydov Hamiltonian. In addition we computed expectation values of the relevant operators with the state (Ĥ ...
-
Article
Davydov Soliton Dynamics in Proteins: I. Initial States and Exactly Solvable Special Cases
For the Davydov Hamiltonian several special cases are known which can be solved analytically. Starting from these cases we show that the initial state for a simulation using Davydov′s |D1> approximation has to be...
-
Chapter
Influence of Heat Bath and Disorder on Davydov Solitons
With the help of the so-called /D2> state vector ansatz the dynamics of Davydov solitons is investigated. The soliton remains stable against aperiodicity in the sequences of masses, spring constants, and coupling...
-
Article
A model study of the intermolecular interactions of amino acids in aqueous solution: The glycine-water system
We have performed calculations of the glycine zwitterion surrounded by water molecules with the help of the mutually consistent field (MCF) method and perturbation theoretical expressions. Two different models...
-
Article
A model study of the intermolecular interactions of amino acids in aqueous solution: The glycine-water system
We have performed calculations of the glycine zwitterion surrounded by water molecules with the help of the mutually consistent field (MCF) method and perturbation theoretical expressions. Two different models...
