|Table of Contents|

Theoretical Study on the Molecular First Hyperpolarizability of B and N-Doped Fullerene C34BN(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2009年01期
Page:
68-73
Research Field:
化学
Publishing date:

Info

Title:
Theoretical Study on the Molecular First Hyperpolarizability of B and N-Doped Fullerene C34BN
Author(s):
Qian Xu; Zhu Xiaolei; Shao Zhiya
College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
C34 BN fu llerene;  CPHF;  first hyperpo la rizability
PACS:
O641.1
DOI:
-
Abstract:
The geom etries of 17 isom ers o f C34 BN are optim ized at theHF /3- 21G leve.l V ibrationa l frequency analysis is ca rr ied ou t at the sam e leve l to exam ine whether the optim ized struc tures are stab le or no t. The first hyperpolar izab il ities of these isom ers are compu ted at theCPHF /3- 21G leve l o f the theory. The resu lts dem onstrate that the substituted positions o f B and N atom s in C34 BN, con juga ted contents, polar izab ilities, and d ipo lem om ents of system s sign ifican tly a ffect the first hyperpo la rizab ilities of the isom ers o f C34 BN.

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Last Update: 2013-04-23