Electronic structure of HgCl and HgBr

Journal Article · Tue May 15 04:00:00 EDT 1979 · Appl. Phys. Lett.; (United States)

DOI:https://doi.org/10.1063/1.90627· OSTI ID:6079962

Wadt, W R

Ab initio configuration interaction calculations using effective core potentials are presented for the low-lying electronic states of HgCl and HgBr. The B..-->..X laser wavelengths and vibrational constants for the B and X states are in very good agreement with experiment. The equilibrium separations (R/sub e/) for the B and X states in HgCl (HgBr) are found to be 2.42 (2.61 A) and 2.93 A (3.04 A), respectively. The purely electronic radiative lifetime for the B state in HgCl (HgBr) is calculated to be 27.5 ns (27.6 ns). The mixing of ionic and covalent character in the X and B states and its effect on the R dependence of the transition moment is discussed briefly. Finally, the possibility of self-absorption is considered.

• Research Organization: Theoretical Division, University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6079962
• Journal Information: Appl. Phys. Lett.; (United States), Journal Name: Appl. Phys. Lett.; (United States) Vol. 34:10; ISSN APPLA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION
BROMIDES
BROMINE COMPOUNDS
CALCULATION METHODS
CHLORIDES
CHLORINE COMPOUNDS
CONFIGURATION INTERACTION
DATA
ELECTRONIC STRUCTURE
ENERGY LEVELS
EQUILIBRIUM
EXCITED STATES
HALIDES
HALOGEN COMPOUNDS
INFORMATION
LASERS
LIFETIME
MERCURY BROMIDES
MERCURY CHLORIDES
MERCURY COMPOUNDS
MERCURY HALIDES
VIBRATIONAL STATES
WAVELENGTHS