Ab initio calculation of transition dipole moments for transitions between valence states in oxygen molecules

Results of ab initio calculations of potential-energy curves for 20 singlet and 20 triplet valence states of oxygen with configuration interaction taken into account in the 6-31G basis are presented. Transition dipole moments of triplet-triplet (1(3)Pi(g) <-- B-3Σ(-)(u), 1(3)Pi(g) <-- A(3)Σ(+)(u), 1(3)Pi(g) <-- A('3)Δ(u), B-3Σ(-)(u) <-- X-3Σ(-)(g), 2(3)Pi(u) <-- 1(3)Π(g), 2(3)Σ(-)(g) <-- B-3Σ(-)(u), 1(3)Pi(u) <-- X-3Σ(-)(g), 2(3)Pi(u) <-- X-3Σ(-)(g), 2(3)Pi(g) <-- A('3)Δ(u), 3(3)Π(g) <-- A('3)Delta(u), 2(3)Delta(u) <-- 2(3)Π(g), 3(3)Π(g) <-- B(3)Sigma(u)(-), and 2(3)Pi(g) <-- A(3)Σ(+)(u)) and singlet-singlet (2(1)Sigma(g)(+) <-- 2(1)Π(u), 2(1)Π(u) <-- 1(1)Pi(g), 2(1)Pi(u) <-- 2(3)Π(g), 1(1)Π(g) <-- c(1)Sigma(u)(-), 2(1)Pi(u) <-- b(1)Σ(+)(g), 1(1)Delta(u) <-- a(1)Δ(g), 2(1)Π(u) <-- a(1)Delta(g), 2(1)Delta(g) <-- 1(1)Δ(u), 1(1)Π(u) <-- a(1)Delta(g), 1(1)Pi(u) <-- b(1)Σ(+)(g), 2(1)Pi(g) <-- 1(1)Π(u), 2(1)Π(g) <-- c(1)Sigma(u)(-), 1(1)Delta(u) <-- 1(1)Π(g), f(+1)Σ(+)(u) <-- b(1)Σ(+)(g), 2(1)Sigma(g)(+) <-- f(+1)Σ(+)(u), 3(1)Pi(g) <-- 1(1)Δ(u)) radiative transitions are calculated as functions of internuclear separation. The possibility of observing these transitions under experimental conditions is discussed. (C) 2001 MAIK "Nauka/Interperiodica".