Vinylidene: a very shallow minimum on the C2H2 potential energy surface
نویسندگان
چکیده
منابع مشابه
Vinylidene: A Very Shallow Minimum on the C2H2 Potential Energy Surface. Static and Dynamical Considerations
The potential energy surface for the singlet vinylidene -+ acetylene rearrangement has been investigated by using nonempirical molecular electronic structure theory. A doubler plus polarization basis set was used in conjunction with configuration interaction (CI) including single and double excitations, a total of 13 861 configurations.5 Newly developed analytic CI gradient techniques were used...
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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 1981
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja00398a005