Open AccessTHEORETICAL STUDY ON THE MOLECULAR NEAR-THRESHOLD STRUCTURE
Author(s) -
Tong Xiao-Min,
Jiaming Li
Publication year - 1989
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.38.1951
Subject(s) - excited state , molecular orbital , rydberg formula , atomic physics , molecular orbital theory , physics , slater type orbital , excitation , localized molecular orbitals , atomic orbital , molecular physics , ion , materials science , electron , molecule , ionization , quantum mechanics
Excited molecular structure in gas phase usually consists of two types of energy states: Rydberg states with diffused molecular orbitals and valencetype excited states with rather localized molecular orbitals. Excitation from molecular inner-shell orbitals into the above-men-rioned excited orbitals leads to near-threshold structures. Based on the multiple-scattering self-consistent field theory, we have studied the molecular near-threshold structure. Our theoretical results are in good agreement with experimental measurements. We have also elucidated:(1) The dynaimcal interaction between the excited electron with the residual molecular ion.(2) Physical orgin of the shaperesonance, namely, as an anti-bonding state embedded in the continuum.