SEMIEMPIRICAL CALCULATIONS AND THE ASSIGNMENT OF VALENCE PHOTOELECTRON-SPECTRA OF LARGE MOLECULES - PHENALEN-9-AMINO-1-IMINE

被引：5

作者：

CARNOVALE, F ^{[1
]}

GAN, TH ^{[1
]}

PEEL, JB ^{[1
]}

机构：

[1] LA TROBE UNIV,ELECTRON SPECT RES CTR,BUNDOORA 3083,VICTORIA,AUSTRALIA

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 1979年 / 15卷 / JAN期

关键词：

D O I：

10.1016/0368-2048(79)87029-2

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The He(I) photoelectron spectrum of phenalen-9-amino-1-imine (C13H10N2) has been assigned using the SPINDO and HAM/3 semi-empirical methods. The molecular orbital patterns and properties suggested by the calculations are compared for the low energy region (7-12 ev). © 1979.

引用

页码：173 / 176

页数：4

共 5 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]

CARNOVALE F, TETRAHEDRON

[3]

FRANZ KD, TETRAHEDRON

[4] PHOTOELECTRON-SPECTRA OF GAUCHE AND TRANS CONFORMERS OF 1,2-DICHLOROETHANE [J].

GAN, TH ;

PEEL, JB ;

WILLETT, GD .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1977, 73 :965-972

[5] INTERPRETATION OF PHOTOELECTRON SPECTRA OF HYDROCARBONS USING SEMIEMPIRICAL SCF-MO CALCULATIONS [J].

LINDHOLM, E ;

FRIDH, C ;

ASBRINK, L .

FARADAY DISCUSSIONS, 1972, 54 :127-138

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