ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 ab initio SCF and MP2 calculations using 6-31G, 6-3IG*, 6-31+G(d), 6-31++G(d, p), and 6-311++G(2d,2p) bases. © 1992 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440851
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