A HAM/3 STUDY OF SUBSTITUTED BENZENES

被引：6

作者：

TAKAHATA, Y

机构：

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1986年 / 30卷 / 04期

关键词：

D O I：

10.1002/qua.560300402

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：

引用

页码：453 / 465

页数：13

共 27 条

[1] HAM-3, A SEMIEMPIRICAL MO THEORY .I. SCF METHOD [J].

ASBRINK, L ;

FRIDH, C ;

LINDHOLM, E .

CHEMICAL PHYSICS LETTERS, 1977, 52 (01) :63-68

[2] HAM-3, A SEMIEMPIRICAL MO THEORY .2. PHOTOELECTRON-SPECTRA [J].

ASBRINK, L ;

FRIDH, C ;

LINDHOLM, E .

CHEMICAL PHYSICS LETTERS, 1977, 52 (01) :69-71

[3] HAM-3, A SEMIEMPIRICAL MO THEORY .3. UNOCCUPIED ORBITALS [J].

ASBRINK, L ;

FRIDH, C ;

LINDHOLM, E .

CHEMICAL PHYSICS LETTERS, 1977, 52 (01) :72-75

[4]

ASBRINK L, 1980, QUANTUM CHEM PROGRAM, V12

[5]

CHONG DP, 1982, J MOL SCI, V2, P55

[6]

CHONG DP, 1975, THEORETICA CHIM ACTA, V51, P55

[7] EFFECTS OF THROUGH-CONJUGATION ON THE MOLECULAR-STRUCTURE OF PARA-NITROANILINE [J].

COLAPIETRO, M ;

DOMENICANO, A ;

MARCIANTE, C ;

PORTALONE, G .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 1982, 37 (10) :1309-1311

[8] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].

DEWAR, MJS ;

ZOEBISCH, EG ;

HEALY, EF ;

STEWART, JJP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909

[9] COMPARISON OF CORE-HOLE EXCITATION-SPECTRA OF ORGANIC DONOR-ACCEPTOR MOLECULES IN THE VAPOR AND CONDENSED PHASES - PARA-NITROANILINE, 2-AMINO-6-NITRONAPHTHALENE AND 1-AMINO-4-NITRONAPHTHALENE [J].

FREUND, HJ ;

SLAUGHTER, AR ;

BALLINA, SM ;

BANNA, MS ;

BIGELOW, RW ;

DICK, B ;

LEX, J ;

DEGER, HM .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (06) :2535-2555

[10] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .12. CONFORMATIONS, STABILITIES, AND CHARGE DISTRIBUTIONS IN MONOSUBSTITUTED BENZENES [J].

HEHRE, WJ ;

POPLE, JA ;

RANDOM, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (05) :1496-&

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