𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio simulation of the photoelectron spectra of HCO− and DCO−

✍ Scribed by Kurt M. Christoffel; Joseph S. Bittman; Joel M. Bowman

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
494 KB
Volume
133
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Large scale, vibrational CI calculations using a global ab initio potential energy surface are used to calculate multidimensional Franck-Condon overlaps from the ground vibrational state of HCO-and DCO-to all final bound and several quasibound vibrational states of HCO and DCO. The resulting Franck-Condon spectra are compared with recent experimental photoelectron spectra of HCO-and DCO-.

📜 SIMILAR VOLUMES

Vibron Model Description of Vibrational
Vibron Model Description of Vibrational Spectra of the HCO and DCO Molecules
✍ A. Mengoni; T. Shirai 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 442 KB

An analysis of the vibrational spectra of the bent triatomic molecules \(\mathrm{HCO}\) and DCO has been performed using algebraic methods. A model based on coupled \(U(2)\) algebras has been proposed for the description of the vibrational spectrum of \(\mathrm{HCO}\). The vibron model, based on the

Photoelectron spectra of hydrogen peroxi
Photoelectron spectra of hydrogen peroxide and hydrogen disulphide: ab initio calculations
✍ D.W. Davies 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 296 KB

Kooprnans' theorem ionization potenti& from ab initio &~~sivl b;&s-t calculations on cis, tram and ske:v fofls of HOOH and HSSH ae cornpar@ with e);perimental values from phoioe!ectron spectroscopy. 'bden used to'inteipret the photoelectron spectra, +d ,+ -150.789225. -796.168395 the eigenvectors

Ab initio simulation of the IR spectra o
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite
✍ C. M. Zicovich-Wilson; F. J. Torres; F. Pascale; L. Valenzano; R. Orlando; R. Do 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 263 KB 👁 1 views

## Abstract IR spectra of pyrope Mg~3~Al~2~Si~3~O~12~, grossular Ca~3~Al~2~Si~3~O~12~ and andradite Ca~3~Fe~2~Si~3~O~12~ garnets were simulated with the periodic __ab initio__ CRYSTAL code by adopting an all‐electron Gaussian‐type basis set and the B3LYP Hamiltonian. Two sets of 17 __F__~1__u__~ Tr

Ab initio calculations on the and states
Ab initio calculations on the and states of AlNC and simulation of the AlNC – emission spectra
✍ Daniel K. W. Mok; Edmond P. F. Lee; Foo-Tim Chau; John M. Dyke 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 179 KB 👁 1 views

## Abstract Geometry optimization and harmonic vibrational frequencies calculations were carried out on the \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\hbox{A}}\,{^{1}}\Pi$\end{document} and \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\hbox{X}}\,{^{1}}\Sigma

A photoelectron and ab initio study of t
A photoelectron and ab initio study of the CH3SCH2 radical
✍ J. Baker; J.M. Dyke 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 398 KB

A new partially structured photoelectron band appearing early in the F+CH,SCH, reaction has been assigned to the primary reaction product, CHpSCH2. This band, with adiabatic and vertical ionisation energies of 6.85 kO.03 and 7.16+0.03 eV, respectively, shows structure in two vibrational modes, with