PHOTOPHYSICAL PROPERTIES, INTERMOLECULAR INTERACTIONS, AND MOLECULAR-DYNAMICS OF POLY(ETHYLENE-TEREPHTHALATE)

被引：6
|
作者：
LAFEMINA, JP
CARTER, DR
BASS, MB
机构：
[1] Molecular Science Research Center, Pacific Northwest Laboratory, Richland, WA 99352
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 06期
关键词：
D O I：
10.1021/j100185a067
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：
Classical molecular dynamics simulations and quantum-mechanical computations (using the spectroscopically parameterized CNDO/S3 model) are performed to characterize the dynamic structure, intermolecular interactions, and photophysical properties of poly(ethylene terephthalate). These studies indicate that the 368- and 534-nm emissions-unexplainable in terms of single-strand monomeric properties-do not arise as a result of interactions between polymer strands in their crystalline orientation but must originate in the amorphous regions of the polymer films.
引用
收藏
页码：2767 / 2772
页数：6
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