Theoretical studies of the valence electronic states and the /sup 1/Pi/sub u/reverse arrowX/sup 1/. sigma. /sup +//sub g/ absorption spectrum of the F/sub 2/ molecule

Journal Article · Sun Apr 01 04:00:00 EST 1979 · J. Chem. Phys.; (United States)

OSTI ID:6324615

Cartwright, D C; Hay, P J

The twelve electronic states of F/sub 2/ dissociating into ground state F(/sup 2/P) atoms have been investigated with ab initio polarization configuration interaction wave functions. Using a (3s2pld) contracted Gaussian basis, the theoretical spectroscopic constants (with experimental values in parenthesis) for the /sup 1/..sigma../sup +//sub g/ ground state are: R/sub e/=1.427 A (1.412 A), D/sub e/=1.85 eV(1.66 eV), ..omega../sub e/=946 cm/sup -1/ (924 cm/sup -1/), and ..omega../sub e/x/sub e/=-10.6 cm/sup -1/ (-22.2 cm/sup -1/). The /sup 3/Pi/sub u/ state is also found to be very weakly bound (R/sub e/=1.881 A, D/sub e/=0.15 eV), while the remaining nine electronic states are strictly repulsive (aside from van der Waals minima). Molecular properties are reported for the /sup 1/..sigma../sup +//sub g/ state and a detailed analysis of the /sup 1/Pi/sub u/ reverse arrow/sup 1/..sigma../sup +//sub g/ absorption is carried out. The /sup 3/Pi/sub u/ state appears to be the lower state in the 157 nm laser emission observed recently, which would correspond to the 2/sup 3/Pi/sub g/..-->..1/sup 3/Pi/sub u/ electronic transition.

• Research Organization: Theoretical Division, Los Alamos Scienctific Laboratory, University of California, Los Alamos, New Mexico 87545
• OSTI ID: 6324615
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 70:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION SPECTRA
CONFIGURATION INTERACTION
DATA
DATA FORMS
DISSOCIATION
ELEMENTS
ENERGY LEVELS
EXCITED STATES
EXPERIMENTAL DATA
FLUORINE
FUNCTIONS
HALOGENS
INFORMATION
ISOLATED VALUES
NONMETALS
NUMERICAL DATA
SPECTRA
VALENCE
WAVE FUNCTIONS