✦ LIBER ✦

Molecular mechanics calculations for aliphatic ethers including the simulations of infrared and raman spectra

✍ Scribed by Miwa, Yoshihisa; Machida, Katsunosuke

Book ID: 127101868
Publisher: American Chemical Society
Year: 1989
Tongue: English
Weight: 827 KB
Volume: 111
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja00202a011

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Infrared and Raman spectra and molecular

Infrared and Raman spectra and molecular mechanics calculations of 4H-pyran and related molecules

✍ Jaebum Choo; Kuk-Haeng Lee; Jaan Laane 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 287 KB

Molecular dynamics simulations for CO2 s

Molecular dynamics simulations for CO2 spectra. IV. Collisional line-mixing in infrared and Raman bands

✍ Lamouroux, J.; Hartmann, J.-M.; Tran, H.; Lavorel, B.; Snels, M.; Stefani, S.; P 📂 Article 📅 2013 🏛 American Institute of Physics 🌐 English ⚖ 737 KB

Raman and infrared spectra of minerals f

Raman and infrared spectra of minerals from ab initio molecular dynamics simulations: The spodumene crystal

✍ Marco Pagliai; Maurizio Muniz-Miranda; Gianni Cardini; Vincenzo Schettino 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 862 KB

Coupled-cluster and density functional c

Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol

✍ FLORIAN, JAN; LESZCZYNSKI, JERZY; JOHNSON, BENNY G.; GOODMAN, LIONEL 📂 Article 📅 1997 🏛 Taylor and Francis Group 🌐 English ⚖ 185 KB

Molecular dynamics calculation of the in

Molecular dynamics calculation of the infrared and Raman spectra of ice IX in the translational mode region

✍ John S. Tse; Michael L. Klein 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 549 KB

The infrared and Raman spectra of ice IX, in the translational mode region, are calculated by molecular dynamics assuming an interaction-induced dipole mechanism and using a simple point-charge effective pair potential for the intermolecular interactions. The results indicate that the dipole-induced

Reduced-size polarized basis sets for ca

Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra

✍ Roma E. Oakes; Steven E. J. Bell; Zuzana Benkova; Andrzej J. Sadlej 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 92 KB 👁 1 views

## Abstract The accuracies of the calculated vibrational frequencies and Raman intensities given by two new, highly compact Pol‐type basis sets, Z2PolX and Z3PolX, have been determined and compared to the 6‐31G(d), PolX, and aug‐cc‐pVTZ basis sets. Calculation of accurate Raman intensities has prev