Published 1985 | Version v1
Journal article

Comments on Bottcher's talk

Creators

  • 1. Oxford Univ., England

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--.