Refined ab initio inelastic neutron scattering spectrum of thiophene

被引：5

作者：

Atter, GD

Chapman, DM

Hester, RE

Green, DA

Mitchell, PCH

Tomkinson, J

机构：

[1] UNIV READING, DEPT CHEM, READING RG6 6AP, BERKS, ENGLAND

[2] RUTHERFORD APPLETON LAB, ISIS FACIL, DIDCOT OX11 0QX, OXON, ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1997年 / 93卷 / 17期

关键词：

D O I：

10.1039/a702717f

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：

An ab initio vibrational analysis of thiophene at the HF/6-31G* level has been carried out. The Cartesian force constant matrix was transformed into one in a symmetry coordinate system and used as the starting point for a refinement procedure. Both optical vibrational frequencies and inelastic neutron scattering (INS) data were used in the refinement procedure. The final calculated INS spectrum is in good agreement with the experimental data.

引用

页码：2977 / 2980

页数：4

共 13 条

[1]

ATTER GD, 1996, THESIS U YORK

[2] DECOMPOSITION OF NORMAL-COORDINATE VIBRATIONAL FREQUENCIES [J].