We demonstrate the possibility to control generation of high-order harmonics by a thin layer graphite upon varying polarization and intensity laser field. While for monochromatic linearly polarized fields all odd-order are emitted, we find that even very large deviations from exact circular (the elliptical angle is $\ensuremath{\theta}=45\ifmmode^\circ\else\textdegree\fi{}),$ dynamical symmetry based selection rules $\ensuremath{\Omega}=(6m\ifmmode\pm\else\textpm\fi{}1)\ensuremath{\omega},$...

The lowest unoccupied molecular orbital (LUMO) plays a crucial role in quantum chemistry, but current chemistry calculations fail to provide useful virtual orbitals, making it challenging explore various processes such as photochemical reactions, electron attachment, reduction, or excitation processes. LUMO obtained from the self-consistent field (SCF) solution can not be relied upon and needs identified they are often present among continuum states having almost similar energies. nuclear...

The modified smooth exterior scaling (MSES) method is applied for the first time to calculate energy and width of electron-molecule scattering. isoelectronic 2Π g N2- CO- shape resonances have been studied as a test case MSES method. results obtained using this are in good agreement with experimental results. conventional (SES) different paths has also comparison purposes.

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMinimum utility cost of mass exchange networks with variable single component supplies and targetsAshish Gupta Vasilios ManousiouthakisCite this: Ind. Eng. Chem. Res. 1993, 32, 9, 1937–1950Publication Date (Print):September 1, 1993Publication History Published online1 May 2002Published inissue 1 September 1993https://pubs.acs.org/doi/10.1021/ie00021a018https://doi.org/10.1021/ie00021a018research-articleACS PublicationsRequest reuse...

The shifted-contour auxiliary-field Monte Carlo (SCAFMC) approach has been recently developed by Rom, Charutz and Neuhauser as an extension of the (AFMC) method. AFMC replaces difficult fully interacting electrons problem ensemble simpler problems where interact with a fluctuating electric field but not each other. SCAFMC is based on shifting contour integration to pass through (imaginary) stationary point, leading numerical stability at long propagation times. new converges full CI energy...

In quantum chemistry, Lowest Unoccupied Molecular Orbital (LUMO) is important for studying various chemical processes, including photochemical reactions, electron attached states, and excites states. Recently, an effective method has been introduced that involves the use of Parametric Equation Motion (PEM) in conjunction with nuclear charge stabilization precise identification true LUMO. However, inclusion extra diffuse functions basis set, which necessary describing electron-attached...

Exact numerical results are obtained within the extended Hubbard Hamiltonian for nanorings consisting of Ag quantum dots (QD's) with ${C}_{6v}$ symmetry which interact a circularly polarized light. The show that high-harmonic generation (HHG) spectra from such artificial ``molecules'' more pronounced than HHG real molecule as benzene. Our studies QD consist two plateaus while only one plateau appears role electron correlations in high-order harmonics is studied, and it shown can increase...

Here, we propose a new complex path to achieve better absorption during the propagation of wavepacket. In proposed modified smooth exterior scaling (SES) method, function, θ(x), has been chosen as real function rather than (as used in conventional method). It greatly reduces artificial reflections from boundary edges. This SES method is applied study multiphoton dissociation H(2)(+) intense laser field. The resonance states are calculated accurately.

A study of the multiphoton dissociation H(2)(+) in intense laser field using smooth exterior scaling method to calculate resonance states is presented. This very attractive as it does not disturb interaction region. The wave functions calculated with this provide indisputable proof support mechanisms different phenomena happening during photodissociation. Wave corresponding "vibrationally trapped" (bond-hardening) are found. unequivocal mechanism for "bond-softening" provided. It observed...

Abstract A mass‐exchange network (MEN) synthesis problem is considered with streams whose target compositions are allowed to vary between upper and lower bounds. The design task determine the minimum mass separating agent (utility) cost needed for transfer of a single component from rich lean streams. mathematical formulation this leads mixed integer nonlinear program. In work, we propose novel that linear Stream decomposition employed in attaining programming rigorous proofs presented which...

A new two-step procedure for laser control of photodissociation is presented. In the first step procedure, we show that product yields can be exerted through preparation initial wave function prior to application field in contrast previous studies where attention has focused on design which induces dissociation. Specifically, a chosen channel from maximum yield desired and given field, optimal linear combination vibrational eigenstates comprise found using straightforward variational...

We have applied parametric equations of motion (PEM) to study photodissociation dynamics \documentclass[12pt]{minimal}\begin{document}$H_{2}^{+}$\end{document}H2+. The resonances are extracted using smooth exterior scaling method. This is the first application PEM non-Hermitian Hamiltonian that includes and continuum. Here, we studied how different resonance states behave with respect change in field amplitude. advantage this method one can easily trace changing as parameter changes.

We have applied parametric equations of motion (PEM) to study photodissociation dynamics H${}_{2}{\phantom{\rule{-0.16em}{0ex}}}^{+}$. This is an application PEM having frequency as the parameter a non-Hermitian Hamiltonian. The resonances are extracted using smooth exterior scaling method. Here we studied how different resonance states behave with respect change in laser field. advantage this method that one can easily trace changing changes. It observed some higher lying vibrational remain...

A solution of the combined Maxwell–Schrödinger equations for propagation an ultraviolet (UV) pulse in a sample model H2+-like molecules (with only two electronic states), shows significant increase emission at 5–10 harmonics thick-density (line integrated density 50 a.u.−2) vs. thin-density case. The is more than orders magnitude larger expected factor (the ratio squared densities) and due to “sharpening” effect whereby Rabi oscillations induce spatially rapidly varying electric field that...

Recently, occurrence of coalescence point was reported in \documentclass[12pt]{minimal}\begin{document}$\text{H}_{2}^{+}$\end{document}H2+ undergoing multiphoton dissociation strong laser field. We have applied parametric equations motion and smooth exterior scaling method to study the phenomenon \documentclass[12pt]{minimal}\begin{document}$\text{H}_{2}^{+}$\end{document}H2+. The advantage this is that one can easily trace different states are changing as field parameters change. It earlier...

For an unstable anion, when using a diffuse basis set, the self-consistent field (SCF) solution often leads to minimum energy with additional electron in most orbital present set. Eventually, it converges neutral molecule and free increase functions. Consequently, any post-SCF calculations this do not yield meaningful physical results. This paper introduces use of modified parametric equation motion (PEM) combination nuclear charge stabilization obtain desirable SCF for anion. The anion at...

We have calculated the high harmonic generation spectra from Xe atom by imposing different kinds of absorbing potentials. Owing to center inversion model system, one should get odd harmonics only. However, using negative imaginary potentials as an boundary condition, we also got even order along with harmonics. These non-odd are generated due spurious reflections occurring at grid boundary. On contrary, when smooth exterior scaling methods used only obtained. Hence, impose proper condition.

The harmonic generation spectra (HGS) of two different ensembles the same heteronuclear (polar) diatomic molecule are studied. In one ensemble molecules aligned (i.e. CO ↔ OC) whereas in second randomly distributed directions (and therefore not all have orientation, e.g. or OC along axes laboratory frame). Using non-Hermitian formalism quantum mechanics we prove that HGS consist odd-order harmonics only, provided photo-induced dynamics is controlled by a single resonance (metastable) state....