THEORETICAL INVESTIGATION OF THE GROUND AND A FEW EXCITED-STATES OF THE CO(SCHIFF BASE)LI COMPLEXES

被引：9
作者：
COLLE, R [1 ]
FORTUNELLI, A [1 ]
RE, N [1 ]
SALVETTI, O [1 ]
机构：
[1] CNR, IST CHIM QUANTIST & ENERGET MOLEC, I-56100 PISA, ITALY
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1988年 / 110卷 / 24期
关键词：
D O I：
10.1021/ja00232a010
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：8016 / 8022
页数：7
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共 37 条
[1]   PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].
BACHELET, GB ;
HAMANN, DR ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228
[2]   DEFECTS IN DIAMOND - THE UNRELAXED VACANCY AND SUBSTITUTIONAL NITROGEN [J].
BACHELET, GB ;
BARAFF, GA ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1981, 24 (08) :4736-4744
[3]   STRUCTURAL-ENERGY CALCULATIONS BASED ON NORM-CONSERVING PSEUDOPOTENTIALS AND LOCALIZED GAUSSIAN-ORBITALS [J].
BACHELET, GB ;
GREENSIDE, HS ;
BARAFF, GA ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1981, 24 (08) :4745-4752
[4]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[5]   CORRELATION CORRECTION TO THE HARTREE-FOCK TOTAL ENERGY OF SOLIDS [J].
CAUSA, M ;
DOVESI, R ;
PISANI, C ;
COLLE, R ;
FORTUNELLI, A .
PHYSICAL REVIEW B, 1987, 36 (02) :891-897
[6]  
CAUSA M, IN PRESS PHYS SCR
[7]   A GENERAL-METHOD FOR APPROXIMATING THE ELECTRONIC CORRELATION-ENERGY IN MOLECULES AND SOLIDS [J].
COLLE, R ;
SALVETTI, O .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03) :1404-1407
[8]   V-N VERTICAL TRANSITION OF PLANAR ETHYLENE [J].
COLLE, R ;
MOSCARDO, F ;
RIANI, P ;
SALVETTI, O .
THEORETICA CHIMICA ACTA, 1977, 44 (01) :1-7
[9]   APPROXIMATE CALCULATION OF THE CORRELATION ENERGY FOR THE CLOSED AND OPEN-SHELLS [J].
COLLE, R ;
SALVETTI, O .
THEORETICA CHIMICA ACTA, 1979, 53 (01) :55-63
[10]   APPROXIMATE CALCULATION OF CORRELATION ENERGY FOR CLOSED SHELLS [J].
COLLE, R ;
SALVETTI, O .
THEORETICA CHIMICA ACTA, 1975, 37 (04) :329-334
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