ISSN:0026-8976    

DOI:10.1080/00268970050080384

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

ISSN:0026-8976    

DOI:10.1080/00268970050080393

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

摘要:

Potential energies for the ground and several excited states of the HgZn excimer molecule have been calculated in order to assist experimenters in assigning the observed spectral bands. The CI-singles procedure, followed by a second-order Møller-Plesset perturbation theory correction were applied for the valence electrons. The core electrons were replaced by an effective-core potential. The effect of spin-orbit interaction was not investigated. The calculated energy curves are compared with other available theoretical data, as well as with preliminary experimental assignments.

ISSN:0026-8976    

DOI:10.1080/00268970050080401

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

摘要:

Theoretical and experimental results for the 2s21S0-2s2p3P1intercombination line in beryllium-like ions are reviewed and revised, and some new data are presented. The uncertainty in the resulting transition rate is estimated, by using convergence of systematic calculations, accuracy of energy properties and theoretical tests, and is used to evaluate the accuracy of present and other calculations, and arrive at a recommended theoretical value, with uncertainty estimates.

ISSN:0026-8976    

DOI:10.1080/00268970050080410

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

摘要:

Before knowing that the relativistic HamiltonianHdoes allow the existence of bounded states (His unbounded from below and from above), the existence of SCF and beyond SCF solutions had to be assumed as an act of faith vindicated by consistent numerical results. A recent theorem showing the existence of such bounded states furnishes a rigorous framework for the relativistic theory of electronic bounded states.

ISSN:0026-8976    

DOI:10.1080/00268970050080429

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

ISSN:0026-8976    

DOI:10.1080/00268970050080438

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

摘要:

A general decoupling procedure is described for systems of N interacting harmonic oscillators coupled by some bilinear perturbing potentials, and explicit conditions are derived which must be fulfilled in order to obtain physical bound states. Illustrative examples include a general treatment of the 2-oscillator system, some particular extensions to systems containing 3 oscillators, and a class ofN-oscillator models.

ISSN:0026-8976    

DOI:10.1080/00268970050080447

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

摘要:

The performance of the Fock exchange and the two most common Becke exchange functionals, B88 and B3, in combination with Perdew and Wang's correlation functional (PW91) has been studied for highly charged atomic ions. The study focuses on the accuracy of the components of total energy: kinetic and potential energy. It is found that Becke's exchange functionals introduce a significant error in the kinetic and nuclear attraction energy for most ions studied, and the use of these exchange functionals might lead to inaccurate momentum distributions when their Kohn-Sham orbitals are transformed to momentum space.

ISSN:0026-8976    

DOI:10.1080/00268970050080456

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

摘要:

Transition probabilities of the radiative decay processes of the excited levels 2p4(3P)3d4D7/2,2F7/2and4F7/2of the fluorine-like neon ion (Ne+) are evaluated by variational calculations using superposition of configurations in the Breit-Pauli approximation. The strong2F7/2-4F7/2relativistic mixing is discussed in terms of level designation and doublet-quartet intensity transfer. A detailed comparison of the results with other theories and with the NIST measurements of branching fractions, combined with lifetime measurements, confirms problems on the experimental side.

ISSN:0026-8976    

DOI:10.1080/00268970050080465

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor

摘要:

Density functional calculations of the vibrational spectra of several reactive organic species have been computed. In all cases there was good agreement between the calculated and observed spectra, and in several cases the density functional calculations were found to be superior to those performed earlier with the MP2 method. These results further support the growing evidence that the density functional method is reliable for highly unusual and reactive organic systems, including open shell systems.

ISSN:0026-8976    

DOI:10.1080/00268970050080474

出版商:Taylor & Francis Group    

年代:2000

数据来源: Taylor