✦ LIBER ✦

Vibrational analysis of orthoboric acid H3BO3 from ab initio second-order perturbation calculations

✍ Scribed by Khalil Zaki; Claude Pouchan

Book ID: 103031302
Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 461 KB
Volume: 236
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00172-z

No coin nor oath required. For personal study only.

✦ Synopsis

The vibrational spectrum of molecular B(OH) 3 is strongly medium-dependent as a result of hydrogen bonding interactions, and the vapor phase assignment has not been completely elucidated. In order to predict and remove any remaining doubt in the interpretation of the observed data, we calculated IR intensities and vibrational frequencies for orthoboric acid and six of its isotopomers from MP2 calculations using a DZP basis set, The study is completed by anharmonic corrections for the ~ mode.

📜 SIMILAR VOLUMES

Ab Initio second-order perturbation calc

Ab Initio second-order perturbation calculations for excited and ionized states of benzene isomers

✍ Lionel Praud; Bernard Levy; Philippe Millie; Gaston Berthier 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 365 KB

Vibrational analysis and ionization pote

Vibrational analysis and ionization potentials of XCH3 (X=Be,Mg,Ca) calculated by hybrid density functional theory and high order ab initio methods

✍ Abraham F. Jalbout 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 116 KB

Electronic spectra of the CH3CNCXY(X,&

Electronic spectra of the CH3CNCXY(X, Y=H, Cl) nitrile ylides: an ab initio multiconfigurational second-order quasidegenerate perturbation theory study

✍ Josefredo R. Pliego Jr. 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 139 KB

Conformational studies of aminomethylene

Conformational studies of aminomethylene-malonic acid dimethylester and its N-methyl derivatives using vibrational spectroscopy, X-ray analysis and ab initio calculations

✍ M. Gróf; A. Gatial; P. Matějka; J. Kožíšek; V. Milata; N. Prónayová 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 302 KB

Vibrational analysis and excited-state g

Vibrational analysis and excited-state geometric changes of betaine-30 derived from Raman and infrared spectra combined with ab initio calculations

✍ S. Hogiu; J. Dreyer; M. Pfeiffer; K.-W. Brzezinka; W. Werncke 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 120 KB 👁 2 views

Structural changes as a function of tors

Structural changes as a function of torsional motion studied by ab initio calculations: Part 3. XA-AX (A = O, S and X = H, F, Cl) and implications on comparisons of structural parameters from ab initio calculations and electron diffraction, and on inclusion of rotational constants in an electron diffraction analysis

✍ Svein Samdal; Vladimir S. Mastryukov; James E. Boggs 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 812 KB