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Abstract A new way of analyzing measured or calculated vibrational spectra in terms of internal vibrational modes associated with the internal parameters used to describe geometry and conformation of a molecule is described. The internal modes are determined by solving the Euler?Lagrange equations for molecular fragments ?n described by internal parameters ?n. An internal mode is localized in a molecular fragment by describing the rest of the molecule as a collection of massless points that just define molecular geometry. Alternatively, one can consider the new fragment motions as motions that are obtained after relaxing all parts of the vibrating molecule but the fragment under consideration. Because of this property, the internal modes are called adiabatic internal modes, and the associated force constants ka, adiabatic force constants. Minimization of the kinetic energy of the vibrating fragment ?n yields the adiabatic mass ma (corresponding to 1/Gnn of Wilson's G matrix) and, by this, adiabatic frequencies ?a. Adiabatic modes are perfectly suited to analyze and understand the vibrational spectra of a molecule in terms of internal parameter modes in the same way as one understands molecular geometry in terms of internal coordinates.?? 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 1?9, 1998

@article{konkoli_new_1998, title = {A new way of analyzing vibrational spectra. {I}. {Derivation} of adiabatic internal modes}, volume = {67}, issn = {0020-7608}, url = {https://doi.org/10.1002/(SICI)1097-461X(1998)67:1%3C1::AID-QUA1%3E3.0.CO}, doi = {10.1002/(SICI)1097-461X(1998)67:1<1::AID-QUA1>3.0.CO;2-Z}, abstract = {Abstract A new way of analyzing measured or calculated vibrational spectra in terms of internal vibrational modes associated with the internal parameters used to describe geometry and conformation of a molecule is described. The internal modes are determined by solving the Euler?Lagrange equations for molecular fragments ?n described by internal parameters ?n. An internal mode is localized in a molecular fragment by describing the rest of the molecule as a collection of massless points that just define molecular geometry. Alternatively, one can consider the new fragment motions as motions that are obtained after relaxing all parts of the vibrating molecule but the fragment under consideration. Because of this property, the internal modes are called adiabatic internal modes, and the associated force constants ka, adiabatic force constants. Minimization of the kinetic energy of the vibrating fragment ?n yields the adiabatic mass ma (corresponding to 1/Gnn of Wilson's G matrix) and, by this, adiabatic frequencies ?a. Adiabatic modes are perfectly suited to analyze and understand the vibrational spectra of a molecule in terms of internal parameter modes in the same way as one understands molecular geometry in terms of internal coordinates.?? 1998 John Wiley \& Sons, Inc. Int J Quant Chem 67: 1?9, 1998}, number = {1}, journal = {International Journal of Quantum Chemistry}, author = {Konkoli, Zoran and Cremer, Dieter}, month = jan, year = {1998}, note = {Publisher: John Wiley \& Sons, Ltd}, pages = {1--9}, }

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