Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic

Cover Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic
Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic
Sid Topiol
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01 -24. 52587 -2. 54111 — AE^ 0. 00284 0. 01521 . 01 '2s - 1. 08168 -1. 09611 . 001 '2p(a) - 0. 12583 -0. 12G03 . 0002 ^2p(B) - 0. 88616 -0. 89233 . 003 ^T -24. 66901 -2. 70195 — AE^ - 0. 14031 -0. 14563 . 005 ^2p ^T - 0. 32606 -0. 32906 . 003 -24. 12770 -2. 15507 — AE^ 0. 40101 0. 40125 . 0002 ''2p(a) 2p(B) - 0. 80710 -0. 80683 . 0003 - O-l'-'f^ -0. 16941 . 003 ^T -24. . , . ; -2. 51029 — AE^ 0. 04473 0. 04603 . 002 ^2s - 0. 22909 -0. 22S53 . 0006 ^2p ^T - 0. 02062 -0. 02030 . 0004 -24. 51665 ...-2. 54388 -- AE^ 0. 01205 0. 01244 . 0004 37 TABLE 6 Continued State/Coupling Full SCF Eff. Pot. Error B 2s •2s Singlet T - 0. 87382 -0. 87545 . 003 -24. 23722 -2. 26568 0. 29148 0. 29064 . 0009 38 21 TABLE 7. C Tests, Energies in Hartrees. State/Coupling Full SCF Eff. Pot . Error 2 11 C 2s 2p 2p-^ ■" riplet 2 11 C 2s 2p 2p^ Singlet 111" C 2s 2p 2p 2p" Quintet 2s^{a)2p^(6)2p^(3)2p^(B) Triplet 2s^(a)2p^(a)2p^(a)2p^(B) Triplet C 2s^(8)2p^(a)2p^(u)2p^{0) Singlet ^2s - '0560 -0. 70673 . 001 ^2p ^T - 0.

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