Search results for "Morse potential"
showing 4 items of 4 documents
Fourier-transform spectroscopy of (4)1Σ+→A 1Σ+−b 3Π,A 1Σ+−b 3Π →X1Σ+, and (1)3Δ1→bΠ0±3 transitions in KCs and deperturbation treatment ofA 1Σ+andb 3Π…
2013
High resolution Fourier-transform spectroscopy data of term values in the spin-orbit (SO) coupled first excited A 1Σ+ and b 3Π states in KCs were obtained from (4)1Σ+ → A 1Σ+ − b 3Π, A 1Σ+ − b 3Π → X1Σ+, and (1)3Δ1→bΠ0±3 spectra of laser-induced fluorescence (LIF). About 3000 new rovibronic term values of the A 1Σ+ and b3ΠΩ states were obtained with an uncertainty about 0.01 cm−1 and added to the previously obtained 3439 term values in Kruzins et al. [Phys. Rev. A 81, 042509 (2010)] and 30 term values of the b3Π0+ state levels below the A 1Σ+ state in Tamanis et al. [Phys. Rev. A 82, 032506 (2010)]. The data field was extended considerably, going down to vibrational level vb = 0 and up in e…
Role of Disorder on the Dynamics of a Nonlinear Model for DNA Thermal Denaturation
1992
The dynamics of thermal denaturation of DNA is a good example in which nonlinearity coexits with disorder. The amplitude of the motions is so high that bonds break and the base sequence is inhomogeneous since it contains the genetic code. Using a simple nonlinear model, we study the role of local inhomogeneities or of extended disorder on the dynamics of the localized excitations and on the denaturation rate by numerical simulations at constrained temperature. Approximate analytical results are obtained for the trapping of the breatherlike excitations by isolated defects and the statistical mechanics of the disordered molecule.
Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study
2014
The physisorption of molecular hydrogen onto coronene is studied using a multi-scale theoretical approach with Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations. We consider two different kinds of model conformation for the approach of hydrogen towards the coronene i.e., systematic and random. For the systematic attack of hydrogen over coronene, the resulting potential energy profiles from DFT analysis are further found to resemble the Morse potential, and even the highly flexible Murrell–Sorbie (M–S) potential. The resulting M–S fitting also shows a zero-point energy correction of ∼16–17%. On the other hand, the potential energies from the random approach…
Dynamics of breather modes in a nonlinear “helicoidal” model of DNA
1991
Via a recent model with an additional helicoidal coupling, the dynamics of breathers modes in DNA are studied analytically and with the use of numerical simulations. It is shown that these excitations are longlived and can match experimentally observed fluctuational openings.