✦ LIBER ✦

Ab initio valence bond calculations. VII. HF, HF+, and H2F+

✍ Scribed by G. F. Tantardini; M. Simonetta

Publisher: John Wiley and Sons
Year: 1977
Tongue: English
Weight: 523 KB
Volume: 12
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560120310

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Ab initio valence bond calculations for the ground and excited states of HF and HF^+^ are presented. Total energies, equilibrium geometries, dissociation energies, dipole moments, and spectroscopic constants for HF and HF^+^ have been calculated. The photoelectron spectrum of HF has been examined and interpreted by means of the valence bond formalism. The ground state of the protonated species H~2~F^+^ has been investigated.

📜 SIMILAR VOLUMES

Ab initio valence bond calculations. I.

Ab initio valence bond calculations. I. Methylene

✍ Gian Franco Tantardini; Mario Raimondi; Massimo Simonetta 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 518 KB

## Abstract An __ab initio__ valence bond (VB) method for calculating energies and wave functions for simple electronic systems is described and the results of its application to methylene are given together with extensive comparisons with previous theoretical results.

AB initio calculations on intermolecular

AB initio calculations on intermolecular forces. The systems He…HF and He…H2O

✍ Hans Lischka 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 452 KB

Ab initio calculations on H transfer in

Ab initio calculations on H transfer in the HF trimer

✍ D. Heidrich; H.-J. Köhler; D. Volkmann 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 281 KB

Ab initio calculation of transition rate

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

✍ B. Schimmelpfennig; B.M. Nestmann; S.D. Peyerimhoff 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 950 KB

Hydrogen bond studies. 71. Ab initio cal

Hydrogen bond studies. 71. Ab initio calculation of the vibrational structure and equilibrium geometry in HF−2 and DF−2

✍ Jan Almlöf 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 359 KB

MO LCAO SW calcnlations have been performed to invcstigatc the molecular structure and vibrational spectrum of the bifluoridc ion in its normal and deuterated form. The potential energy for nuclear motions has been evaluated = 3 function of the molecular degrees of freedom. tnkhg only iincnr gcometr

An ab initio SCF-MO study of the hydroge

An ab initio SCF-MO study of the hydrogen bonded complexes CO2…HF, CO2…HCl, SCO…HF and SCO…HCl

✍ Alan Hinchliffe 📂 Article 📅 1982 🏛 Elsevier Science ⚖ 340 KB