Search results for "Diabatic"

2020

Abstract. Cirrus clouds and their potential formation regions, so-called ice supersaturated regions (ISSRs), with values of relative humidity with respect to ice exceeding 100 %, occur frequently in the tropopause region. It is assumed that ISSRs and cirrus clouds can change the tropopause structure by diabatic processes, driven by latent heating due to phase transition and interaction with radiation. For many research questions, a three-dimensional picture including a sufficient temporal resolution of the water vapour fields in the tropopause region is required. This requirement is fulfilled nowadays by reanalysis products such as the European Centre for Medium-Range Weather Forecasts (ECM…

Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X + OH(X-2 Pi) -> OX + H(S-2) reactions where …

2012

International audience; New long-range multipolar coefficients for the X + OH(X-2 Pi) interactions, where X = O(P-3), S(P-3) and N(S-4), are given here. They have been evaluated on the basis or monomer properties of the atoms and OH such as the dipole and quadrupole moments, and the static and dynamic polarizabilities. Each matrix element of the 18 x 18 (8 x 8 for N + OH) quasi-degenerate asymptotic potentials has been built up by means of the perturbation theory up to second order including or not the fine-structure of O, S and OH. The adiabatic potentials, obtained after diagonalization of the full matrix, show many crossings and complex behaviors near the asymptotes. Using the entrance c…

Quantum logic gates by adiabatic passage

2006

International audience; We present adiabatic passage techniques for the realisation of one and two-qubit quantum Gates. These methods use evolution along dark-states of the system, avoiding decoherence effects such as spontaneous emission. The advantage of these methods is their robustness: they are insensitive to the fluctuations of the parameters and to partial knowledge of the system.

Semiclassical approximation in the magnetic problem of exchange-coupled mixed valence clusters

1994

Abstract The frameworks of the applicability of the semiclassical adiabatic approach suggested by Borras-Almenar, Coronado and Tsukerblat to the magnetic problem of mixed valence clusters are considered in a model taking into account magnetic exchange, double exchange and vibronic interaction. The results for the quantum-mechanical and semicalssical calculation of the temperature-variable magnetic moments are compared with those within the scope of the semiclassical approximation for the dimeric d 1 —d 2 clusters and trimeric d 1 —d 1 —d 2 systems with partial delocalization over a pair of ions. The semiclassical approach describes with high accuracy the temperature dependencies of the magn…

Pseudo-Jahn–Teller Origin of the Metastable States in Sodium Nitroprusside

2003

Abstract A new model for the photochromic effect in sodium nitroprusside Na 2 [Fe(CN) 5 (NO)]·2H 2 O based on the concept of the pseudo-Jahn–Teller effect is proposed. The model takes into account the electron transfer from the Fe 2+ ion to the π ∗ orbitals of the NO-ligand as well as the vibronic mixing of three electronic states of the Fe–NO fragment through the non-symmetric and full symmetric modes. The problem is solved within the adiabatic approximation. Under certain conditions, the lower sheet of the adiabatic potential is shown to possess three minima with the increasing energies that correspond to the N-bound, sideways bound, and O-bound NO group. The barriers between the minima a…

Adiabatic evolution of quantum-mechanical systems

1991

A description of the adiabatic approximation in terms of the time-evolution operator is presented. Corrections to the approximation are studied, and it is seen that these can be obtained in a simple way in the case of a rapidly oscillating Hamiltonian.

Geometric factors in the adiabatic evolution of classical systems

1992

Abstract The adiabatic evolution of the classical time-dependent generalized harmonic oscillator in one dimension is analyzed in detail. In particular, we define the adiabatic approximation, obtain a new derivation of Hannay's angle requiring no averaging principle and point out the existence of a geometric factor accompanying changes in the adiabatic invariant.

Revealing Anisotropy in a Paul Trap Through Berry Phase

2006

When an ion confined in an anisotropic bidimensional Paul trap is subjected to a laser beam oriented along an arbitrary direction, the interaction between its electronic and vibrational degrees of freedom is described by a time-dependent Hamiltonian model as a consequence of the lack of symmetry. Appropriately choosing the laser frequency, the Hamiltonian model turns out to be sinusoidally oscillating at the difference between the proper frequencies of the center of mass of the ion. Thus, if the anisotropy of the trap is sufficiently small, the evolution of the system can be considered as adiabatic. In the context of this physical situation we have calculated the Berry phase acquired in a c…

Thermochemical properties of small open-shell systems: experimental and high-levelab initioresults for NH2and

2006

The first adiabatic ionization energy and the first singlet–triplet splitting of the amidogen radical (NH2) have been determined by high-level ab initio quantum chemistry based on the coupled-cluster approach (90 041 and 10 319 cm−1, respectively) and by high-resolution pulsed-field-ionization zero-kinetic-energy (PFI-ZEKE) photoelectron spectroscopy (90 083.8 ± 1.0 and 10 222.0 ± 1.3 cm−1, respectively). A comparison between the theoretical and experimental values demonstrates the predictive powers of high-level ab initio theory in the derivation of the thermochemical properties of small molecular systems. The absolute accuracy of better than 100 cm−1 alleviates the experimental search for…

Ab initio quasi-relativistic calculations on angular momentum and magnetic couplings of molecular electronic states.

2002

Abstract We formulate an ab initio method of quasirelativistic calculations on angular momentum and magnetic transition matrix elements between adiabatic electronic states of molecules. Our approach is based on the construction of a state-selective effective Hamiltonian and transition density matrices by means of the multireference many-body perturbation theory. Pilot applications to the evaluation of B 0 + u → B ″1 u predissociation matrix elements in I 2 and interactions in the B 0 + u ∼ B 1 u complex of Te 2 are reported.