Search results for "harmonic"

Anharmonicity modeling in hydrogen bonded solvent dimers

2021

Abstract Harmonic and anharmonic frequencies of dimers and mixed dimers of water, methanol and benzene were computed and the results were critically analysed to investigate the anharmonicity of the normal mode vibrations within density functional theory (DFT) with empirically included Grimme correction for dispersion (D3). From several options, the B3LYP-D3/6-31++G* level of theory was selected as a good compromise between accuracy and calculation speed, suitable for future modeling of larger solvent clusters. The obtained raw harmonic and anharmonic second-order perturbation theory of vibrational frequencies (VPT2) were additionally scaled using a two-range procedure (below and above 2000 …

Boundary Behavior of Harmonic Functions on Gromov Hyperbolic Manifolds

2013

New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety

2016

A series of new N-arylated ferrocenepyrazole structures, carrying different donor or acceptor substituents in the para position of the aryl ring, has been synthesized by the Chan-Lam cross-coupling reaction. The nonplanar geometric molecular structure of some of these chromophores together with their crystal packing was determined by X-ray diffraction, and the HOMO and LUMO energy levels were evaluated by electrochemical and optical measurements and by density functional theoretical (DFT) calculations. By the investigation of solvent effects and time-dependent DFT (TD-DFT) calculations, the intense electronic absorption band around 270-310 nm was confirmed to be an internal-chargetransfer (…

Equilibrium geometries of cyclic SiC3 isomers

2001

Equilibrium geometries of two isomers of cyclic SiC3 are determined by both large scale ab initio calculation and a procedure involving the use of experimental data from microwave spectroscopy and calculated harmonic and cubic force fields. Internuclear distances corresponding to structures obtained by both procedures agree to better than 0.003 A in all cases, allowing for precise recommendations of equilibrium structures. Rather large residual inertial defects obtained from moments of inertia based on rotational constants adjusted for effects of vibration–rotation interaction were found to be reduced significantly by inclusion of electronic contributions as estimated from calculations of r…

On the electronic coupling of the C=O stretching vibrations in Cl(2)Pt(malonate)(-).

2001

Ab initio calculations on the complex Cl(2)Pt(malonate)(-) have been performed to estimate the magnitude and the source of the splitting between the symmetric and antisymmetric C=O stretches. It is shown that a large part of the splitting can result from pure electronic coupling mediated via the pi-structure of the ligand. Calculations have also been performed on the free ligand malonate(-) and the neutral malonaldehyde that show decreasing electronic coupling, which is consistent with the decreasing resonance stabilization. A simple effective C=O interaction potential has been produced for Cl(2)Pt(malonate)(-) that is used to estimate the electronic splitting of the 1600 cm(-1) IR band to …

Interfacial Self-Assembly of Water-Soluble Cationic Porphyrins for the Reduction of Oxygen to Water

2012

Meet at the border: Assembly of the water-soluble cobalt tetrakis(N-methylpyridinium-4-yl)porphyrin [CoTMPyP]4+ at soft interfaces is enhanced and stabilized by its interfacial interaction with the lipophilic anion (C6F5)4B−. The supramolecular structure thus formed (see picture) provides excellent catalytic activity in the four-electron reduction of oxygen.

Generating harmonic surfaces for interactive design

2014

Abstract A method is given for generating harmonic tensor product Bezier surfaces and the explicit expression of each point in the control net is provided as a linear combination of prescribed boundary control points. The matrix of scalar coefficients of these combinations works like a mould for harmonic surfaces. Thus, real-time manipulation of the resulting surfaces subject to modification of prescribed information is possible.

Laser Assisted Atomic Ionization by a Short XUV Pulse

2015

We report on numerical results of energy spectra of photoelectrons emitted by irradiating an hydrogen atom with a relatively weak single attosecond XUV pulse in the presence of a two-color IR laser pulse. The densities of probabilities have been obtained by treating the interaction of the atom with the XUV radiation at the first order of the time-dependent perturbation theory and describing the emitted electron through the Coulomb-Volkov wavefunction. The results of the calculations agree with the ones found by numerically solving the time-dependent Schrödinger equation. Specifically, we use an algorithm that implements an high recision variant of the Cranck Nicolson integration method and …

Lagrangian dynamics and possible isochronous behavior in several classes of non-linear second order oscillators via the use of Jacobi last multiplier

2015

Abstract In this paper, we employ the technique of Jacobi Last Multiplier (JLM) to derive Lagrangians for several important and topical classes of non-linear second-order oscillators, including systems with variable and parametric dissipation, a generalized anharmonic oscillator, and a generalized Lane–Emden equation. For several of these systems, it is very difficult to obtain the Lagrangians directly, i.e., by solving the inverse problem of matching the Euler–Lagrange equations to the actual oscillator equation. In order to facilitate the derivation of exact solutions, and also investigate possible isochronous behavior in the analyzed systems, we next invoke some recent theoretical result…

The equilibrium structure and fundamental vibrational frequencies of dioxirane

1998

Complete sets of quadratic and cubic force constants calculated for four isotopomers of dioxirane (CH2OO) are used to estimate vibration-rotation interaction contributions to observed values of rotational constants (B″), thereby yielding empirical estimates of the corresponding equilibrium values (Be). At the highest levels of theory, least-squares refinements of atomic coordinates to both the empirical Be values and the associated isotope shifts yield consistent sets of structural parameters. Recommended values are re(CO)=1.3846±0.0005 A; re(OO)=1.5133±0.0005 A; re(CH)=1.0853±0.0015 A and θe(HCH)=117.03±0.20°. Semidiagonal quartic force constants (in the normal coordinate representation) a…