ABINITIO CALCULATIONS OF THE ELECTRONIC-STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE DICHLOROMETHYL RADICAL AND CATION

被引：20

作者：

KAFAFI, SA

HUDGENS, JW

机构：

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1989年 / 93卷 / 09期

关键词：

D O I：

10.1021/j100346a023

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：3474 / 3479

页数：6

共 22 条

[1] A SPECTROSCOPIC STUDY OF THE GROUND-STATES OF CHCL2+ AND CDCL2+ USING A NEW MULTICHANNEL DETECTOR PHOTOELECTRON SPECTROMETER [J].

ANDREWS, L ;

DYKE, JM ;

JONATHAN, N ;

KEDDAR, N ;

MORRIS, A .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (09) :4650-4652

[2] PHOTOELECTRON SPECTROSCOPIC STUDY OF THE GROUND-STATES OF CH2CL+, CHCL2+, AND CHFCL+ [J].

ANDREWS, L ;

DYKE, JM ;

JONATHAN, N ;

KEDDAR, N ;

MORRIS, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (02) :299-303

[3] INDO STUDY OF HYPERFINE COUPLING-CONSTANTS AND EQUILIBRIUM GEOMETRIES OF SOME TETRA-ATOMIC RADICALS [J].

BIDDLES, I ;

HUDSON, A .

MOLECULAR PHYSICS, 1973, 25 (03) :707-712

[4]

CARVER TG, 1969, J CHEM PHYS, V50, P4235, DOI 10.1063/1.1670888

[5]

Clark T., 1985, HDB COMPUTATIONAL CH

[6] OH RADICAL REACTION WITH CH2CL2 - DIRECT SPECTROPHOTOMETRIC OBSERVATION OF CHCL2 RADICAL FORMATION [J].

EMMI, SS ;

BEGGIATO, G ;

CASALBOREMICELI, G ;

FUOCHI, PG .

JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 1985, 93 (04) :189-197

[7]

GIMARC BM, 1979, MOL STRUCTURE BONDIN

[8] CALCULATION OF ELECTRON-SPIN-RESONANCE COUPLING-CONSTANTS BY MEANS OF THE UNRESTRICTED HARTREE-FOCK METHOD [J].

HAMEKA, HF ;

TURNER, AG .

JOURNAL OF MAGNETIC RESONANCE, 1985, 64 (01) :66-75

[9]

Hehre W.J., 1986, AB INITIO MOL ORBITA

[10] INTERACTION OF ORBITALS THROUGH SPACE AND THROUGH BONDS [J].

HOFFMANN, R .

ACCOUNTS OF CHEMICAL RESEARCH, 1971, 4 (01) :1-&

← 1 2 3 →