The electronic spectrum of VCr

• The electronic spectrum of VCr has been studied using the complete-active-space self-consistent field complete-active-space second-order perturbation theory approach. Potential-energy curves for 12 electronic states have been computed. Transition energies, with respect to the X(2)Delta ground state, for some of the calculated electronic states are (with possible experimental values within parentheses) 0.53 eV (0.56) for A(2)Sigma(+), 1.03 eV (1. 14) for A(4)Delta, 1.20 eV (1.14) for B(2)Delta, 1.45 eV (1.51) for B(4)Delta, 1.60 eV (1.51, 1.78) for C(2)Delta, and 1.61 eV (1.63) for A(4)Sigma(-).

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

complete-active-space self-consistent field/complete-active-space

second-order perturbation theory

potential-energy curves

spectroscopic constants

VCr

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art (ämneskategori)

ref (ämneskategori)