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Integrated Molecular Orbital Method with Harmonic Cap for Molecular Forces and Its Application to Geometry Optimization and the Calculation of Vibrational Frequencies

✍ Scribed by Corchado, José C.; Truhlar, Donald G.

Book ID
127165850
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
40 KB
Volume
102
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES

Vibrational spectrum and molecular struc
Vibrational spectrum and molecular structure of triphenylamine monomer: A combined matrix-isolation FTIR and theoretical studyElectronic supplementary information (ESI) available: Fig. S1 provides atom numbering and Table S1 optimized geometry parameters and rotational constants for the TPA molecule. Table S2 provides a list of calculated frequencies and descriptions for fully symmetrical (A1) vibrations in the TPA monomer. Figs. S2?S4 present changes in the TPA molecule geometry during potential energy scans with different symmetry restrictions.See http://www.rsc.org/suppdata/cp/b3/b306489a/
✍ Reva, Igor; Lapinski, Leszek; Chattopadhyay, Nitin; Fausto, Rui 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 155 KB