A PARAMETRIC METHOD-3 (PM3) STUDY OF TRANS-STILBENE

被引：50

作者：

GALVAO, DS

SOOS, ZG

RAMASESHA, S

ETEMAD, S

机构：

[1] BELL COMMUN RES INC, RED BANK, NJ 07701 USA

[2] PRINCETON UNIV, DEPT CHEM, PRINCETON, NJ 08544 USA

[3] INDIAN INST SCI, SOLID STATE & STRUCT CHEM UNIT, BANGALORE 560012, KARNATAKA, INDIA

[4] BELL COMMUN RES INC, RED BANK, NJ 07701 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 04期

关键词：

D O I：

10.1063/1.464128

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：

We report a comparative modified neglect of diatomic overlap (MNDO), Austin method one (AMI), and parametric method 3 (PM3) study of trans-stilbene (tS) in its ground, excited (singlet and triplet), and ionic (positive and negative polarons and bipolarons) states. We have also calculated the barrier for ring rotation about the backbone single bond. Our results show that PM3 geometries are superior to MNDO and AMI, at least for tS. PM3 predicts, in contrast with MNDO, AMI and even ab initio 3-21G, a coplanar structure for tS, in accordance with recent experimental data. Singlet and triplet energies obtained from heats of formation are in surprisingly good agreement with experimental data.

引用

页码：3016 / 3021

页数：6

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