THEORETICAL INTERPRETATION OF ACETONE HF INFRARED-SPECTRUM IN THE GAS-PHASE

被引：19

作者：

BOUTEILLER, Y ^{[1
]}

LATAJKA, Z ^{[1
]}

机构：

[1] WROCLAW UNIV,INST CHEM,PL-50383 WROCLAW,POLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 01期

关键词：

D O I：

10.1063/1.463613

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：

The substructure of the infrared spectrum for acetone-HF hydrogen-bonded complex has been reconstructed for the first time using ab initio calculations at the self-consistent-field approximation. Vibrational calculations of the v(FH) and v(F...O) transitions taking into account the mechanical anharmonicity effects have been made using a variational method. The main shoulders of the infrared spectrum are interpreted in terms of combination transitions and hot combination transitions.

引用

页码：145 / 149

页数：5

共 13 条

[11] DIE GESTALT DER OH-VALENZSCHWINGUNGSBANDE DES PHENOLS BEI ASSOZIATION MIT CARBONYLVERBINDUNGEN .2. BENZOCHINON-1,4 UND SEINE METHYLDERIVATE ALS PROTONENACCEPTOREN [J].