Published April 1, 1992 | Version v1
Journal article

Double-minimum potential-energy curves resulting from adiabatic effects: The 4s 3Σg+ state of the hydrogen molecule

  • 1. Department of Chemistry, University of Wyoming, Laramie, Wyoming 82071 (United States)
  • 2. Department of Chemistry, A. Mickiewicz University, ul. Grunwaldzka 6, 60-780 Poznan (Poland)

Description

Born-Oppenheimer potential-energy curve and adiabatic corrections for the 4s 3Σg+ state of the hydrogen molecule have been computed using an explicitly correlated wave function in elliptic coordinates. It is shown that, in contrast to the Born-Oppenheimer results, the adiabatic potential-energy curve for this state is characterized by a double-minimum function. The energies of the vibrational levels and rotational constants have also been computed. Large and irregular differences have been found between thoeretical and experimental results

Additional details

Publishing Information

Journal Title
Physical Review. A
Journal Volume
45
Journal Issue
7
Journal Page Range
p. 5270-5273.
ISSN
1050-2947
CODEN
PLRAAN

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
24021020
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ADIABATIC APPROXIMATION; BORN-OPPENHEIMER APPROXIMATION; CORRECTIONS; DIAGRAMS; ELECTRONIC STRUCTURE; EXCITED STATES; HYDROGEN; MOLECULES; POTENTIAL ENERGY; ROTATIONAL STATES; VIBRATIONAL STATES
Descriptors DEC
ELEMENTS; ENERGY; ENERGY LEVELS; INFORMATION; NONMETALS