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- W2034288715 abstract "Time‐dependent Hartree theory is applied in the random‐phase, coupled‐oscillator approximation to the calculation of the circular dichroism of the carbonyl π*←n transition in (+)−D‐camphor. X‐ray evidence indicating a very slight pyramidal distortion of the C(CO)C array in the ground state and the observation of the 000←000 member of a 00vs←000 progression (ν′ s∼1100 cm−1) in both absorption (f∼3×10−5) and circular dichroism lead us to conclude that a principal component of the π*←n transition mechanism is one which is electric‐dipole allowed. Each such electric‐dipole allowed member is in addition both magnetic‐dipole and electric‐quadrupole allowed. In coupling the 00vs←000 π*←n transitions to the CC and CH densities of states via a polarizability approximation, it is verified that the circular dichroism arising from the coupling of the electric‐dipole transition moment is negligible in comparison with that resulting from the coupling of the magnetic‐dipole transition moment with the backbone density of states. Moreover it is shown that the associated electric−quadrupole transition moment dominates the coupling energetics. The observed inhomogeneous dissymmetry, Δε/ε, occurs as a result of additional thermally populated 00vs←0va′0 (ν″ a′∼400 cm−1) and 00vs←va″00 (νa″″∼500 cm−1) progressions which contribute appreciably to the absorption intensity but not to the circular dichroism." @default.
- W2034288715 created "2016-06-24" @default.
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- W2034288715 date "1978-08-15" @default.
- W2034288715 modified "2023-10-18" @default.
- W2034288715 title "Random‐phase calculation of the circularly dichroic 3000 Å band of (+)−D‐camphor" @default.
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- W2034288715 doi "https://doi.org/10.1063/1.436745" @default.
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