Search results for "Diatomic molecule"

Quantum effects and orientational ordering in adsorbed layers of linear molecules

1994

We study the influence of quantum fluctuations on the herringbone transition in adsorbed complete √3-mono-layers of diatomic molecules. Using Path-Integral Monte Carlo simulations for rotations, we can quantify the shift of the transition temperature for a highly realistic model to describe N2 on graphite. In addition, the zero-point motion of the librating molecules depresses the ground-state order parameter. We compare the benchmark data to quadratic Feynman-Hibbs effective potential simulations and to a quasiharmonic approximation. Using a simplified model for this transition, we study systematically quantum effects being relevant for lighter molecules. Depending on the rotator's rotatio…

Ordering and Phase Transitions in Adsorbed Monolayers of Diatomic Molecules

2007

Fourier-transform spectroscopy, direct potential fit, and electronic structure calculations on the entirely perturbed (4) 1Π state of RbCs

2018

We perform a high-resolution Fourier-transform spectroscopic study of the $(4){\phantom{\rule{0.16em}{0ex}}}^{1}\mathrm{\ensuremath{\Pi}}$ state of the RbCs molecule by applying two-step $(4){\phantom{\rule{0.16em}{0ex}}}^{1}\mathrm{\ensuremath{\Pi}}\ensuremath{\leftarrow}A{\phantom{\rule{0.16em}{0ex}}}^{1}{\mathrm{\ensuremath{\Sigma}}}^{+}\ensuremath{\sim}b{\phantom{\rule{0.16em}{0ex}}}^{3}\mathrm{\ensuremath{\Pi}}\ensuremath{\leftarrow}X{\phantom{\rule{0.16em}{0ex}}}^{1}{\mathrm{\ensuremath{\Sigma}}}^{+}$ optical excitation followed by observation of the $(4){\phantom{\rule{0.16em}{0ex}}}^{1}\mathrm{\ensuremath{\Pi}}\ensuremath{\rightarrow}X{\phantom{\rule{0.16em}{0ex}}}^{1}{\mathrm{\ensu…

Excitation spectra of aHe3impurity onHe4clusters

2004

The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of a single $^{3}\mathrm{He}$ atom bound to a cluster with $N$ $^{4}\mathrm{He}$ atoms, with the aim of establishing the most adequate filling ordering of single-fermion orbits to the mixed clusters with a large number of $^{3}\mathrm{He}$ atoms. The resulting ordering looks like the rotational spectrum of a diatomic molecule, being classified only by the angular momentum of the level, although vibrational-like excitations appear at higher energies for sufficiently large $N$.

Manipulation of Atoms and Molecules with Laser Radiation and External Fields

2006

The paper provides analysis of a process, when a laser radiation absorption of a specific polarization creates a specific spatial distribution of molecular bonds and angular momenta of small molecules. It is discussed how an external fields electric or magnetic can influence this distribution. Some practical examples involving optical polarization of molecules in magnetic and electric fields are presented.1

Algebraic Treatment of a Three-Oscillator System: Applications to Some Molecular Models

1997

Abstract A new algebraic treatment of a three-oscillator system, called 3d formalism, is proposed. First, arbitrary tensor operators, expressed in terms of elementary creation and annihilation boson operators, are built within the standard algebraic chain u (3) ⊃ so (3) ⊃ so (2). Their matrix elements are next derived in a standard basis. Some applications, which require few adaptions or extensions, are proposed. They allow one to recover, for instance, Hecht's and tetrahedral Hamiltonians associated with threefold degenerate modes of spherical molecules and the vibron model Hamiltonian introduced for diatomic molecules.

Laser spatial profile effects in measurements of impulsive molecular alignment

2005

0953-4075; We use a non-intrusive technique based on a polarization scheme to probe the periodic alignment of the CO2 and N2 molecules induced by a strong laser pulse linearly polarized. A weak probe field experiences the birefringence resulting from the alignment of the molecules. By comparing the probe depolarization signal with the numerical simulation of the time-dependent Schrödinger equation, it is possible to quantify the alignment of the molecular sample. The modelling takes into account the spatial profile of the pump intensity. It allows from the alignment signal to determine the onset of saturation due to ionization, despite the intrinsic saturation of the alignment arising for a…

Nucleon Pairing and Seniority

2007

Until now we have been dealing with particle and hole aspects of nuclear structure. In this second part of the book we go farther away from a closed major shell. Still near the beginning or end of a major shell we encounter vibrational, spherical open-shell nuclei that cannot be described in terms of a few particles or holes. Farther towards the middle of the shell the spherical shape will give way to permanent deformation signalled by rotational bands analogous to those of diatomic molecules. Microscopic description of such nuclei requires a deformed mean field as the starting point. Deformed nuclei will not be considered in any detail in this book.

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory.

2014

This work deals with the perturbative treatment of spin-orbit-coupling (SOC) effects within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). We investigate two schemes for constructing the SFX2C-1e SOC matrix: the SFX2C-1e+SOC [der] scheme defines the SOC matrix elements based on SFX2C-1e analytic-derivative theory, hereby treating the SOC integrals as the perturbation; the SFX2C-1e+SOC [fd] scheme takes the difference between the X2C-1e and SFX2C-1e Hamiltonian matrices as the SOC perturbation. Furthermore, a mean-field approach in the SFX2C-1e framework is formulated and implemented to efficiently include two-electron SOC effects. Systematic approximations …

Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules

1997

Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of interaction-site potentials of the Lennard-Jones type. In agreement with mode-coupling theory (MCT), we find that the relaxation times of the orientational time correlation functions C_1^(s), C_2^(s) and C_1 show at low temperatures a power-law with the same critical temperature T_c, and which is also identical to the critical temperature for the translational degrees of freedom. In contrast to MCT we find, however, that for these correlators the time-tempera…