Search results for "Wave function"
showing 10 items of 395 documents
Experimental and theoretical study of thenf-level lifetimes of potassium
2008
The theoretical and experimental values of the 5f ,6 f ,7 f, and 8f radiative lifetimes of neutral potassium are reported. The reduced matrix elements for all allowed electric-dipole nf5/2-nd5/2, nf5/2-nd3/2, and nf7/2-nd5/2 transitions with n =5–8 in K arecalculated using the relativistic linearized coupled-cluster method with single and double excitations of Dirac-Fock wave functions included to all orders in many-body perturbation theory. The resulting electric-dipole matrix elements are used to evaluate the lifetimes of the 5f ,6 f ,7 f, and 8f states in neutral K and their uncertainties. The contributions from the nf5/2-ng7/2, nf7/2-ng7/2, and nf7/2-ng9/2 transitions to the lifetimes o…
Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms
1976
Static dipole polarizabilities are calculated from self-consistent-field and highly correlated wave functions for the ground states of the atoms Li through Ne. The correlation contributions to the polarizabilities are found to vary between -16% for Be and + 14% for F. The polarizabilities as obtained from the coupled-electron-pair approximation are expected to be accurate to about 2%.
Origin invariant calculation of optical rotation without recourse to London orbitals
2004
We propose an inherently origin invariant formulation of specific optical rotation obtained from the conventional velocity gauge expression by subtracting the static limit from the electric dipole-magnetic dipole polarizability: ããpâ,LâããÏâããpâ,LâããÏ-ããpâ,Lâãã0. London (gauge including) atomic orbitals are therefore not needed to ensure origin invariance and, consequently, this modified velocity gauge formulation may be employed in conjunction with variational and non-variational quantum chemical methods alike. Sample calculations on S-propylene oxide and 3,4- methylenedioxymethamphetamine using self-consistent field and coupled cluster wave functions…
Shell-model study of the highly forbidden beta decay 48 Ca → 48 Sc
1999
Ordinary β− decay of the 0+ ground state of 48Ca is studied. Partial half-lives for the highly-forbidden transitions to the three lowest-lying states (6+,5+,4+) of 48Sc are calculated by using both the harmonic oscillator and the Woods-Saxon mean-field wave functions. We find the decay to be dominated, as expected, by the unique fourth-forbidden transition to the excited 5+ state of 48Sc. The theoretical beta-decay half-life of 48Ca is found to be 1.1−0.6+0.8·1021 years which is approximately 25 times longer than the measured double-beta-decay half-life of T1/22ν = (4.3−1.1+2.4[stat] ± 1.4[syst])·1019 years.
Variational Study of3HeDroplets
1999
We report variational calculations of energies of ${}^{3}{\mathrm{He}}_{N}$ droplets ( $20\ensuremath{\le}N\ensuremath{\le}40$), using Aziz atom-atom interactions. The trial wave function has a simple structure, combining two- and three-body correlation functions coming from a translationally invariant configuration-interaction description, superimposed to a Jastrow-type correlated wave function with backflow. We find that the smallest bound drop has $N\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}35$ atoms, and that for each $N$ the minimum energy states have the highest spin values.
Electronic hamiltonian of diatomic molecules in the basis of coupled momenta eigenfunctions
1992
A systematic procedure has been developed to construct an electronic energy matrix for diatomics in the basis of antisymmetrized products of atomic wave functions represented as linear combinations of coupled momenta eigenfunctions. The exchange matrix element is expanded in powers of electronic interchange between atoms. General expressions of many-electron angular coefficients have been obtained for all types of products of one- and two-electron and overlap integrals in energy matrix elements. © 1992 John Wiley & Sons, Inc.
Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction.
2007
A perturbative scheme for the treatment of electron-correlation effects on the diagonal Born-Oppenheimer correction (DBOC) is suggested. Utilizing the usual Moller-Plesset partitioning of the Hamiltonian formulas for first and second orders (termed as MP1 and MP2) are obtained by expanding the wave function in the corresponding coupled-cluster expressions for the DBOC[J. Gauss et al., J. Chem. Phys. 125, 144111 (2006)]. The obtained expressions are recast in terms of one- and two-particle density matrices in order to take advantage of existing analytic second-derivative implementations for many-body methods. Test calculations show that both MP1 and MP2 recover large fractions (on average 90…
Colle-Salvetti-type local density functional for the exchange-correlation energy in two dimensions
2010
We derive an approximate local density functional for the exchange-correlation energy to be used in density-functional calculations of two-dimensional systems. In the derivation we employ the Colle-Salvetti wave function within the scheme of Salvetti and Montagnani [Phys. Rev. A 63, 052109 (2001)] to satisfy the sum rule for the exchange-correlation hole. We apply the functional for the two-dimensional homogeneous electron gas as well as to a set of quantum dots and find a very good agreement with exact reference data.
The electron wavefunction in laser-assisted bremsstrahlung
2003
The active region for emission of radiation by an electron driven by a strong laser field in the proximity of a stationary scattering centre is localized in space and time. It is argued that the extension of this region can be controlled by changing the velocity of the electron, and that information on this extension is contained in the duration and in the spectrum of the emitted radiation pulse.
Probing Rydberg atoms through collisions with helium in the presence of static electric and magnetic fields
2005
We report on field induced inelasticity effects in state-to-state transitions caused by collisions of helium with Rydberg atoms in the presence of parallel static electric and magnetic fields. Due to the phases accumulated by the wavefunctions of the states involved into the collision events, the transition cross sections plotted as a function of the external fields exhibit modulations. When the relative velocity of the colliding atoms is high enough, these modulations are wiped out, while sizable modifications of the cross sections may take place due to the alteration of the wavefunctions' spatial localization. The possibility of using the field-assisted collisions as a probe giving inform…