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Electronic spectra of sulfates with the langbeinite structure

✍ Scribed by V. G. Sholokh; N. I. Aleshkevich; V. V. Syt'ko; Z. B. Perekalina; O. A. Baturina; B. Brezina

Publisher: Springer US
Year: 1986
Tongue: English
Weight: 416 KB
Volume: 45
Category: Article
ISSN: 0021-9037
DOI: 10.1007/bf00660871

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## Abstract The all‐valence‐electron CNDO/2 calculations were performed for the three isomeric nitrophenols. Using the newly derived σ‐core charges and subsequently revising the valence‐state ionization potentials and one‐center two‐electron repulsion integrals, Pariser–Parr–Pople (PPP) CI calculat