THE POTENTIAL-ENERGY CURVES OF THE X(2)PI(G), A(4)PI(U), A(2)PI(U), B(4)SIGMA(-)(G), B(2)SIGMA(-)(G), (2)PI(U), AND C(4)SIGMA(-)(U) STATES OF O-2(+) OBTAINED USING THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRONPROPAGATOR METHOD

Citation
Dl. Yeager et al., THE POTENTIAL-ENERGY CURVES OF THE X(2)PI(G), A(4)PI(U), A(2)PI(U), B(4)SIGMA(-)(G), B(2)SIGMA(-)(G), (2)PI(U), AND C(4)SIGMA(-)(U) STATES OF O-2(+) OBTAINED USING THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRONPROPAGATOR METHOD, The Journal of chemical physics, 100(9), 1994, pp. 6514-6519
Citations number
48
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
100
Issue
9
Year of publication
1994
Pages
6514 - 6519
Database
ISI
SICI code
0021-9606(1994)100:9<6514:TPCOTX>2.0.ZU;2-#
Abstract
With electron propagator methods, electronic ionization and attachment energies are obtained directly. The multiconfigurational spin tensor electron propagator method (MCSTEP) is explicitly designed for systems with open shell and/or nondynamical correlation in the initial state. We apply MCSTEP to O-2 at several internuclear separations and obtain and report the MCSTEP potential energy curves and the spectroscopic c onstants for the X(2)II(g),a(4)II(u),A(2)II(u),b(4) Sigma(g)(-),B-2 Si gma(g)(-),(IIu)-I-2, and c(4) Sigma(u)(-) states of O-2(+).