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
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
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(+).