ATTEMPTS TO CALCULATE THE ELECTRON-AFFINITY OF ACRYLONITRILE

被引：0

作者：

MALOTEAU, M ^{[1
]}

MOSLEY, DH ^{[1
]}

ANDRE, JM ^{[1
]}

DELHALLE, J ^{[1
]}

PICKUP, BT ^{[1
]}

机构：

[1] UNIV SHEFFIELD,DEPT CHEM,SHEFFIELD S3 7HF,S YORKSHIRE,ENGLAND

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年

关键词：

D O I：

暂无

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：

Gas phase acrylonitrile electron affinity has recently been estimated to be in the range 0.01 to 0.02 eV. In spite of a strong theoretical prediction on the existence of stable anions for molecules having dipole moments larger than the critical 1.625 D, it has not been possible to obtain a positive electron affinity for acrylonitrile (dipole moment = 3.9 D) by ah initio SCF and MP2 calculations using 6-31G. 6-31G*, 6-31+G(d), 6-31++G(d,p), and 6-311++G(2d,2p) bases.

引用

页码：563 / 573

页数：11

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