STRUCTURE-RESONANCE CALCULATION OF THE IONIZATION-POTENTIAL OF SATURATED-HYDROCARBONS

被引：3
|
作者：
SRINIVAS, GN [1 ]
RADHAKRISHNAN, TP [1 ]
机构：
[1] UNIV HYDERABAD,SCH CHEM,HYDERABAD 500134,ANDHRA PRADESH,INDIA
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1991年 / 246卷 / 3-4期
关键词：
D O I：
10.1016/0022-2860(91)80135-Q
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：
A structure-resonance algorithm is developed to calculate the ionization energy of molecules and structural aspects of the molecular ion. The structure functions are obtained using molecular mechanics optimization of molecular ions. A test calculation of the ionization potential of a set of saturated hydrocarbons is presented as an illustrative example of this computationally cheap and conceptually simple theoretical method, to study some aspects of the electronic structure of medium- to large-sized organic molecules.
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页码：289 / 300
页数：12
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