𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Vibrational analysis of the hydrogen maleate ion using scaled ab initio force constants

✍ Scribed by F. Avberlj; M. Hodošček; D. Hadži

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
630 KB
Volume
41
Category
Article
ISSN
1386-1425

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Counter observations on the practice of
Counter observations on the practice of scaling individual ab initio force constants: Vibrational spectra of methylthiirane
✍ P.K. Bose; P.L. Polavarapu 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 369 KB

Ab initio Raman and infrared spectra were computed for methylthiirane and compared to the corresponding experimental spectra. An excellent qualitative agreement is present between theoretical predictions and experimental results. When the ab initio force constants were scaled as suggested in the lit

Ab initio SCF Calculation of the Fluoron
Ab initio SCF Calculation of the Fluoronium Ion: Geometry, electronic structure and vibrational constants
✍ Urs P. Wild; Tae-Kyu Ha; Guido A. Raggio; Hans U. Keller; Peter O. Brunner 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 German ⚖ 981 KB

## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2° are predicted. The calculated vi

Ab initio MO calculation of force consta
Ab initio MO calculation of force constants and dipole derivatives for the formamide dimer. An estimation of hydrogen-bond force constants
✍ Marek J. Wójcik; Akiko Y. Hirakawa; Masamichi Tsuboi; Shigeki Kato; Keiji Moroku 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 430 KB

Ab initio SCF h10 calculations (with the 4-31G basis set) have been carried out to determine the equilibrium Seometry, vibmtional frequencies, dipole-moment derivatives, and force constants for intermolecular modes of the formamide dimer and its d4 and d6 derivatives. The results are correlated with

Vibrational frequencies of the ã (1A2) a
Vibrational frequencies of the ã (1A2) and ã(3a2) nπ states of formaldehyde. scaled ab initio force fields - A new application
✍ Allan R. Gregory; K.Glen Kidd 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 280 KB

A new method based on scaled ab uutio force fields is mtroduced for c$culatrng evcttedstate viiratronal frequencies. Apphcatron to formaldehyde confirms the need to revrse the value of vg (A, HzCO), but not the value of va(z DaCO). Lasers have revolutiomzed electronic spectroscopy and photochemistr