✦ LIBER ✦

Ab Initio and DFT Predictions of Infrared Intensities and Raman Activities

✍ Scribed by Zvereva, Elena E.; Shagidullin, Artur R.; Katsyuba, Sergey A.

Book ID: 121873206
Publisher: American Chemical Society
Year: 2011
Tongue: English
Weight: 242 KB
Volume: 115
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp108057p

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

High Level ab Initio Quantum Mechanical

High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities

✍ Galabov, Boris; Yamaguchi, Yukio; Remington, Richard B.; Schaefer, Henry F. 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 84 KB

Ab initio prediction of fundamental, ove

Ab initio prediction of fundamental, overtone and combination band infrared intensities

✍ William H. Green Jr.; Andrew Willetts; Dylan Jayatilaka; Nicholas C. Handy 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 850 KB

An efficient ab initio method for comput

An efficient ab initio method for computing infrared and Raman intensities: Application to ethylene

✍ Komornicki, Andrew; McIver, James W. 📂 Article 📅 1979 🏛 American Institute of Physics 🌐 English ⚖ 489 KB

Ab initio vibrational Raman and Raman op

Ab initio vibrational Raman and Raman optical activity spectra

✍ Polavarapu, P. L. 📂 Article 📅 1990 🏛 American Chemical Society 🌐 English ⚖ 808 KB

Ab initio vibrational Raman and Raman op

Ab initio vibrational Raman and Raman optical activity spectra

✍ Polavarapu, P. L. 📂 Article 📅 1990 🏛 American Chemical Society 🌐 English ⚖ 808 KB

Ab initio methods for vibrational Raman optical activity (VROA) spectral predictions are presented. Further developments that are desired for routine VROA predictions are pointed out. To assess the ab initio predictive capabilities, both Raman and VROA are considered. For evaluation of Raman predict

Ab initio calculation of the conformatio

Ab initio calculation of the conformational stability, vibrational wavenumbers, Raman and infrared intensities and structural parameters of chloromethyldichlorophosphine

✍ J. R. Durig; Jinpeng Xiao; J. B. Robb II; F. F. D. Daeyaert 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 318 KB 👁 2 views

The structural parameters and conformational stabilities of the trans (the CÈCl bond is trans to the phosphorus lone pair) and gauche rotamers of chloromethyldichlorophosphine, were obtained from ab initio cal-ClCH 2 PCl 2 , culations up to the MP2/6-311 + G\*\* level. In each case the gauche form w