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A Systematic Study of the X̃ 2 B 1 , Ã 2 A 1 , and B̃ 2 B 2 States of the Neutral Radical PH 2

✍ Scribed by Woodcock, H. Lee; Wesolowski, Steven S.; Yamaguchi, Yukio; Schaefer, Henry F.

Book ID
127180274
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
113 KB
Volume
105
Category
Article
ISSN
1089-5639

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✍ David A. Horner; Wesley D. Allen; Attila G. Császár; Henry F. Schaefer III 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 814 KB

The two lowest electronic states of NaO, have been studied using ab initio methods, including RHF SCF, CISD, Davidsoncorrected CISD, UHF SCF, UMPZ-UMP4, CASSCF, and CISD based on CASSCF natural orbitals, with basis sets ranging in qualityfmmNa( lls7p/7s5p), 0(9sSpld/5s3pld) toNa(l3slDp2dlf/7s6p2dlf)