✦ LIBER ✦

Ab initio calculation of transition rates for autoionization: the Auger spectra of HF and F−

✍ Scribed by B. Schimmelpfennig; B.M. Nestmann; S.D. Peyerimhoff

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 950 KB
Volume: 74
Category: Article
ISSN: 0368-2048
DOI: 10.1016/0368-2048(95)02373-9

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

All ab initio Auger spectra of HF and Li

All ab initio Auger spectra of HF and LiF: energies, intensities and vibrational shifts and broadenings

✍ K. Zähringer; H.-D. Meyer; L.S. Cederbaum; F. Tarantelli; A. Sgamellotti 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 592 KB

Ab initio calculations of infrared trans

Ab initio calculations of infrared transition rates in the ground states of BF and BF+

✍ Pavel Rosmus; Hans-Joachim Werner; Michael Grimm 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 523 KB

Llcctnc dlpole moment functions and radiahre tr;msiuon rates haw been calculated ior the X '~+state of BF and the Y z~\* swc oi BP irom MC SCF uavefunctlons. Both ale prcdickd to be strong emitters m the infrared. For BF\* the elcctromcally uvxed z~\* state. corrcspondmg to the coniigunuon lo' 2a'3

Ab initio Cluster Calculations for the A

Ab initio Cluster Calculations for the Absorption Energies of F and F+ Centers in Bulk ZnO.

✍ Karin Fink 📂 Article 📅 2005 🏛 John Wiley and Sons ⚖ 8 KB 👁 1 views

Raman and infrared spectra and ab initio

Raman and infrared spectra and ab initio calculations for the determination of the conformational stability for fluorocarbonyl and acetyl isocyanate

✍ K.A. Krutules; J.F. Sullivan; G.A. Guirgis; H. Phan; J.R. Durig 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 295 KB

Accurate ab initio calculations for the

Accurate ab initio calculations for the ground states of N2, O2 and F2

✍ Stephen R. Langhoff; Charles W. Bauschlicher Jr.; Peter R. Taylor 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 548 KB

Spectroscopic constants and dissociation energies for the ground states of N2, O2 and F2 determined at the CAS SCF MRCI correlation level are in excellent agreement with experiment when very large primitive valence and polarization one-particle Gaussian basis sets are employed. The dissociation ener

Ab initio MO and TST calculations for th

Ab initio MO and TST calculations for the rate constant of the HNO+NO2→HONO+NO reaction

✍ A. M. Mebel; M. C. Lin; K. Morokuma 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 2 views

Potential-energy surfaces for various channels of the reaction have HNO ϩ NO 2 been studied at the G2M(RCC,MP2) level. The calculations show that direct hydrogen abstraction leading to the products should be the most significant reaction mech-NO ϩ cis-HONO anism. Based on TST calculations of the rat