Table 3 Slopes of core-excited potential energy surfaces along the symmetric stretch

From: Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L2,3- edges

Core-Excited Potential Energy

Surfaces Slopes for ν1

Slope

Experimental Relative

Calculation Relative

Calculation Absolute (in eV Å−1)

Cl 2p\({}_{3/2}\to 7{a}_{1}^{* }\)

−1

−1

−11.13

Cl 2p\({}_{3/2}\to 8{t}_{2}^{* }\)

−0.81 ± 0.08

−0.79

−8.81

C 1s\(\to 8{t}_{2}^{* }\)

−0.47 ± 0.05

−0.48

−5.30

  1. The experimentally extracted slopes for CCl4, as compared to ROKS calculations.
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