HIGHLIGHTS
- who: Christoph R. Jacob et al. from the Institute of Physical and Theoretical Chemistry, Technische Universitu00e4t Braunschweig, Gauu00dfstrau00dfe, Braunschweig, Germany have published the Article: Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI, in the Journal: (JOURNAL)
- what: The authors demonstrate that with an efficient expansion of the potential energy surface using anharmonic one-mode potentials and harmonic two-mode potentials 2D IR spectra of metal carbonyl complexes and dipeptides can be predicted reliably. When applied together with an anharmonic one-mode potential energy surface with harmonic two-mode couplings between . . .
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