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.

引用

页码：289 / 300

页数：12

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