𝔖 Bobbio Scriptorium
✦   LIBER   ✦

SCF and limited CI calculations on the ls shake-up spectrum of H2O

✍ Scribed by S. Svensson; H. Ågren; U.I. Wahlgren

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
741 KB
Volume
38
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Open shell SCF and internal CT1 calculations have been perforrucd for seven shakeup confiiuraticns of H20. SCF calculations WI aI least one ot lhc two doublet St;tiCS were carried out for each shake-up conf@uration. The internal Cl caIculations were pcrfurrued using appropriate MO's. In ;IIl configuration state functions appearing in the Cl the 1s shell was kept singly accupicd. Tk computed energies were much less sensitive to the choice of MO's than wcrc the computed intensities-An assignment of the spectrum based on calculated cncrgies and intcnsitics was mode. Shake-up energizs wc~e also computed using a Cl expansion comprising all configurations, singly cxcitcd with respect to rhe 1s hole state. allowing the unpaired Is ciectron to have CC and p spin. h comparison of the results obtained with the two methods was made.

📜 SIMILAR VOLUMES

SCF and limited CI calculations for assi
SCF and limited CI calculations for assignment of the Auger spectrum and of the satellites in the soft X-ray spectrum of H2O
✍ H. Ågren; S. Svensson; U.I. Wahlgren 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 932 KB

SCF and limited CI czdculstions have been performed for a number of excited states of doubly ionized water. The c-alcuhtions rrliotvcd an assignment of both the Auger spectrum and most of the satellites in the soft X-ray spectrum. The assignment for the two highest \_ceaks in the Auger spectrum was

Comparison of slater and contracted gaus
Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O
✍ R.P. Hosteny; R.R. Gilman; T.H. Dunning Jr.; A. Pipano; I. Shavitt 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 303 KB

A series of SCF and CI calculations for the electronic ground state of H,O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta ST0 l%sis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inne

The Vibrational Level Spectrum of H2O(X̃
The Vibrational Level Spectrum of H2O(X̃1A′) on a Partridge–Schwenke Potential up to the Dissociation Limit
✍ Guohui Li; Hua Guo 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 146 KB

We report accurate vibrational energy levels of H 2 O( X 1 A ) up to the dissociation limit on a recent ab initio potential energy surface of Partridge and Schwenke. Eigenvalues of the exact vibrational Hamiltonian in the Radau coordinates were obtained using the Lanczos algorithm. To improve comput