Published 1985
| Version v1
Journal article
Comments on Bottcher's talk
Description
A project has been initiated to study relativistically the electronic structure of molecules using finite basis set variational methods of the type pioneered in atoms by Yong-Ki Kim and Kagawa. Attempts to carry out similar calculations for molecules have had mixed results, the most common problem being gross overestimation of the relativistic energy correction (often termed, inaccurately, variational collapse) and the appearance of spurious, unphysical energy levels in the computed spectrum, making physical interpretation a matter of guesswork. Kutzelnigg lists a large number of attempts to overcome these problems
Additional details
Publishing Information
- Journal Title
- AIP Conf. Proc.
- Journal Issue
- no.136
- Series
- AIP Conf. Proc.
- ISSN
- 0094-243X
- CODEN
- APCPC
Conference
- Title
- Atomic theory workshop on relativistic and QED effects in heavy atoms.
- Dates
- 23-24 May 1985.
- Place
- Gaithersburg, MD (USA).
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 17079637
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- DIRAC EQUATION; ENERGY LEVELS; MOLECULES; RELATIVISTIC RANGE; SERIES EXPANSION
- Descriptors DEC
- DIFFERENTIAL EQUATIONS; ENERGY RANGE; EQUATIONS; FIELD EQUATIONS; PARTIAL DIFFERENTIAL EQUATIONS; WAVE EQUATIONS
Optional Information
- Secondary number(s)
- CONF-8505189--.