Vibrational properties and structure of pentaerythritol tetranitrate

被引:100
作者
Gruzdkov, YA
Gupta, YM [1 ]
机构
[1] Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA
[2] Washington State Univ, Dept Phys, Pullman, WA 99164 USA
关键词
D O I
10.1021/jp004425j
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
Geometry optimizations and normal-mode analyses of the pentaerythritol tetranitrate (PETN) conformer belonging to the S-4 molecular point group and comprising the crystalline solid were performed using density functional theory methods (B3LYP and B3PW91). The basis sets used in this study were 6-31G(d) and 6-311+G(d,p). The structural results are in good agreement with experimental X-ray diffraction data. The predicted bond lengths and bond angles are accurate to within similar to2.5% and similar to1.2%, respectively. Raman and infrared spectra of crystalline PETN were measured and compared with the calculated spectra. The calculated and measured spectra agree very well in the spectral region below 1100 cm(-1); the agreement is satisfactory for frequencies higher than 1100 cm(-1). On the basis of the calculations and analyses, normal mode assignments were made and mode symmetries determined.
引用
收藏
页码:6197 / 6202
页数:6
相关论文
共 47 条
[1]   ANALYSIS OF HIGH-EXPLOSIVE SAMPLES BY FOURIER-TRANSFORM RAMAN-SPECTROSCOPY [J].
AKHAVAN, J .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1991, 47 (9-10) :1247-1250
[2]  
BARDO RD, 1986, INT J QUANTUM CHEM, P455
[3]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[4]  
BURKE K, 1998, ELECT DESNITY FUNCTI
[5]   PENTAERYTHRITOL TETRANITRATE II - ITS CRYSTAL-STRUCTURE AND TRANSFORMATION TO PETN I - AN ALGORITHM FOR REFINEMENT OF CRYSTAL-STRUCTURES WITH POOR DATA [J].
CADY, HH ;
LARSON, AC .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1975, 31 (JUL15) :1864-&
[6]  
CAROL J, 1960, J ASSOC OFF AGR CHEM, V43, P259
[7]   A MICROSCOPIC THEORY OF COMPRESSIVE WAVE-INDUCED REACTIONS IN SOLID EXPLOSIVES [J].
COFFEY, CS ;
TOTON, ET .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (02) :949-954
[8]  
CONANT JW, 1979, LA7756MS LOS AL NAT
[9]  
Cotton F. A., 1990, Chemical Applications of Group Theory