𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A theoretical study of the vibrational structure of the 2A1 band in NF3: Potential curves and Franck-Condon analysis

✍ Scribed by Marc Papailhou; Claude Pouchan; Alain Dargelos

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
594 KB
Volume
155
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The potential energy surface of NF3 is interpreted by means of ab initio SCF CI calculations. The vibmnic structure of the first 2A, band is analyzed theoretically from an analytical function (polynomial+Gaussian) for the double-minimum potential. Frequencies and intensities computed within the Franck-Condon approximation are in agreement with experimental data.

πŸ“œ SIMILAR VOLUMES

Vibration-Rotation Bands of Phosphine-d1
Vibration-Rotation Bands of Phosphine-d1: Analysis of the Ξ½3a and Ξ½2 Bands
✍ R.J. Kshirsagar; V.A. Job πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 892 KB

The \(\nu_{3 a}\) (PD stetching mode) and \(\nu_{2}\) (inversion mode) bands of the \(\mathrm{PH}_{2} \mathrm{D}\) molecule have been analyzed. The \(\nu_{3 a}\) band is of type \(A\) while the \(\nu_{2}\) band is an \(A / C\)-hybrid band. It was found that the observed ground state combination diff

A preliminary experimental and theoretic
A preliminary experimental and theoretical study of the differential capacity β€” potential curves, especially in low concentrations of electrolytes
✍ I.L. Cooper; J.A. Harrison; J. Holloway πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 665 KB

## AbWact -Using an automated system designed for making electrode kinetic measurements, differential capacity-potential measurements have been made on mercury and silver over a wide range of electrolyte concentrations and external potentials. We illusirate the necessity for a consistent treatment

A Theoretical Study on the Vibrational S
A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of 2,5-Dipicryl-1,3,4-oxadiazole with N3, ONO2, and NNO2 Groups
✍ Guixiang Wang; Xuedong Gong; Yan Liu; Hongchen Du; Xiaojuan Xu; Heming Xiao πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 410 KB πŸ‘ 2 views

## Abstract The derivatives of 2,5‐dipicryl‐1,3,4‐oxadiazole (DPO) were optimized to obtain their molecular geometries and electronic structures at the DFT‐B3LYP/6‐31G^\*^ level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the cal