Orbital energies and charge densities in borazine

被引：17

作者：

Boyd, R. J. ^{[1
]}

Lo, D. H. ^{[1
]}

Whitehead, M. A. ^{[1
]}

机构：

[1] McGill Univ, Quantum Chem Lab, Montreal, PQ 2, Canada

来源：

CHEMICAL PHYSICS LETTERS | 1968年 / 2卷 / 04期

关键词：

D O I：

10.1016/0009-2614(68)85007-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The orbital energies and charge densities in borazine were calculated by the Huckel M. O. method. the Bond Electronegativity Equalization Method for sigma and pi electrons (BEEM-pi) and by the Semi-Empirical All Valence electron theory with complete neglect of differential overlap (SAVE-CNDO).

引用

页码：227 / 229

页数：3

共 19 条

[11] CNDO MOLECULAR-ORBITAL THEORY OF MOLECULAR SPECTRA .I. VIRTUAL-ORBITAL APPROXIMATION TO EXCITED STATES [J].

KROTO, HW ;

SANTRY, DP .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :792-&

[12]

MATAGA N, 1964, B CHEM SOC JPN, V31, P453

[13] SOME REMARKS ON THE PARISER-PARR-POPLE METHOD [J].

OHNO, K .

THEORETICA CHIMICA ACTA, 1964, 2 (02) :219-227

[14] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .I. INVARIANT PROCEDURES [J].

POPLE, JA ;

SANTRY, DP ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S129-+

[15] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .2. CALCULATIONS WITH COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S136-+

[16] ATOMIC PARAMETERS FOR SEMI-EMPIRICAL SCF-LCAO-MO CALCULATIONS [J].

SICHEL, JM ;

WHITEHEA.MA .

THEORETICA CHIMICA ACTA, 1967, 7 (01) :32-&

[17]

SICHEL JM, UNPUB THEORET CHIM A

[18] THE DIAMAGNETIC ANISOTROPY OF A BORAZOLE RING [J].

WATANABE, H ;

ITO, K ;

KUBO, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1960, 82 (13) :3294-3297

[19] GROUP ORBITAL ELECTRONEGATIVITIES [J].

WHITEHEAD, MA ;

BAIRD, NC ;

KAPLANSK.M .

THEORETICA CHIMICA ACTA, 1965, 3 (02) :135-+

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