Ab initio studies of electronic first hyperpolarizability of AB systems containing phosphorus and silicon atoms

被引：0

作者：

Zhang, D. Y. ^{[1
]}

Pouchan, C. ^{[1
]}

Jacquemin, D. ^{[1
]}

Perpete, E. A. ^{[1
]}

机构：

[1] Univ Pau & Pays Adour, Lab Chim Struct, UMR 5624, IFR, F-64075 Pau, France

来源：

ADVANCES IN COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2005, VOLS 4 A & 4 B | 2005年 / 4A-4B卷

关键词：

ab initio; hyperpolarizability; phosphorus; silicon; -bond strength; zwitterionic structures;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Longitudinal first hyperpolatizability () calculations were carried out in three phosphorus- and one silicon-containing oligomers among which three are isovalent to polymethineimine (PMI). Extremely large values have been predicted in two of the phosphorus-containing oligomers, namely, polyphosphaacetylene (PPA), -(P=CH)(n)- and polyphosphasilyne (PPS), -(P=SiH)(n)-, i.e. 212777 and 90811 a.u. respectively, at n=16. These values are 5.3 and 2.3 times that of polymethineimine (PMI), which is well known for its higher nonlinear response. In striking contrast, extremely small values are predicted in another phosphorus-containing polymer, namely, polyborophosphene (PBP), -(PH=BH)(n)-, with a /n approaching zero at large n. Furthermore, consistently negative values are predicted for the polysilanitrile (PSA) oligomers, which are opposite to all the phosphorus-containing polymers as well as PMI The causes for the relative values in all these series of oligomers are discussed, in light of the bonding structure, the bond strength, the size of the nuclei, and the degree of delocalization.

引用

页码：667 / 673

页数：7

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