𝔖 Bobbio Scriptorium

✦ LIBER ✦

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

✍ Scribed by Sparta, Manuel; Hansen, Mikkel B.; Matito, Eduard; Toffoli, Daniele; Christiansen, Ove

Book ID: 124055643
Publisher: American Chemical Society
Year: 2010
Tongue: English
Weight: 418 KB
Volume: 6
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct100229f

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The construction and fitting of molecula

The construction and fitting of molecular potential energy surfaces and their use in vibration-rotation calculations

✍ B. T. Sutcliffe; J. Tennyson 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 761 KB

Anharmonic Vibrational Motions In C60: A

Anharmonic Vibrational Motions In C60: A Potential Energy Surface Derived From Vibrational Self-Consistent Field Calculations

✍ Daniel A. Jelski; László S. Nemes; Allen Broughton 📂 Article 📅 2005 🏛 Springer 🌐 English ⚖ 326 KB

Ab initio calculation of the potential e

Ab initio calculation of the potential energy surface for the large-amplitude bending and symmetric stretching vibration in the electronic ground state of XeF2

✍ C. M. Marian; M. Perić 📂 Article 📅 1996 🏛 Springer 🌐 English ⚖ 826 KB

Potential Surface at the Reorganized Sta

Potential Surface at the Reorganized State and Inner-Sphere Reorganization Energy for Diatomic Molecules in Gaseous Phase Electron-Transfer Processes from ab Initio Calculations

✍ Bu, Yuxiang; Song, Xinyu 📂 Article 📅 1994 🏛 American Chemical Society 🌐 English ⚖ 378 KB

Low temperature matrix-isolation and sol

Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazoleElectronic supplementary information (ESI) available: Calculated molecular geometries, rotational constants, energies and dipole moments. Definition of internal symmetry coordinates used in the normal mode analysis. Experimental spectrum of polycrystalline 5-chlorotetrazole and calculated spectrum for the 1H-tautomer. See http://www.rsc.org/suppdata/cp/b1/b111329c/

✍ C. S. Bugalho, Susana; Serra, A. C.; Lapinski, Leszek; S. Cristiano, M. Lurdes; 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 201 KB

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