A THEORETICAL-STUDY OF THE VIBRATIONAL-SPECTRA, GEOMETRY AND FORCE-FIELD OF THIOUREA

被引：24

作者：

VIJAY, A ^{[1
]}

SATHYANARAYANA, DN ^{[1
]}

机构：

[1] INDIAN INST SCI, DEPT INORGAN & PHYS CHEM, BANGALORE 560012, KARNATAKA, INDIA

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1993年 / 49卷 / 11期

关键词：

D O I：

10.1016/0584-8539(93)80113-O

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

A theoretical force field for the molecular vibrations of thiourea has been determined from ab initio calculations at the Hartree-Fock level using the 3-21 G* basis set. The reliability of the force field is analyzed by calculating the vibrational frequencies for the deuterated and N-15 isotopomers. Frequencies calculated from the force field are utilized to critically examine the experimental assignments for thiourea and deuterated thiourea. Theoretical geometry, the calculated IR and Raman band intensities are analyzed.

引用

页码：1565 / 1574

页数：10

共 24 条

[1] NORMAL CO-ORDINATES FOR PLANAR VIBRATIONS OF THIOUREA, AND FREQUENCY ASSIGNMENT FOR SELENOUREA [J].