Published December 1, 1991 | Version v1
Journal article

Energies and widths of the lowest 1Σ+g states of H2

  • 1. Department of Chemistry, Miami University, Oxford, Ohio (USA)

Description

Positions and widths for the lowest 1Σ+g doubly excited autoionizing states of H2 at several internuclear separations have been obtained by the calculation of Siegert eigenvalues. This approach involves the direct computation of the complex resonance energy in a basis set of both real and complex Slater orbitals. When the complex orbitals are centered between the two atoms, the numerical results are in fair agreement with previous theoretical treatments, although the present width does not rise quite as much for larger internuclear separations. In addition, the sensitivity of the present results on the basis set is studied and improvements to the basis set which should provide converged positions and widths for these resonances are discussed

Additional details

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
95
Journal Issue
11
Series
J. Chem. Phys.
Journal Page Range
8254-8258
ISSN
0021-9606
CODEN
JCPSA

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
23010023
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Resource subtype / Literary indicator
Numerical Data
Descriptors DEI
AUTOIONIZATION; EIGENVALUES; EXCITED STATES; HYDROGEN; INTERATOMIC DISTANCES; MODIFICATIONS; MOLECULES; NUMERICAL DATA; RESONANCE; SENSITIVITY; SLATER METHOD
Descriptors DEC
DATA; DISTANCE; ELEMENTS; ENERGY LEVELS; INFORMATION; IONIZATION; NONMETALS