Ab initio and density functional theory study of the hydrogen bonded pyridine -: H2S complex

被引：0
|
作者：
Teberekidis, V. I. [1 ]
Sigalas, M. P. [1 ]
机构：
[1] Aristotle Univ Thessaloniki, Dept Chem, Lab Appl Quantum Chem, GR-54124 Thessaloniki, Greece
来源：
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B | 2006年 / 7A-B卷
关键词：
ab initio; denstity functional theory; hydrogen bond; pyridine; hydrogen sulfide;
D O I：
暂无
中图分类号：
O29 [应用数学];
学科分类号：
070104 ;
摘要：
As a test for the applicability of the density functional theory (DFT) to weak hydrogen-bonded systems, the B3LYP and B3PW91 functionals has been used to calculate the equilibrium structure and the harmonic vibrational frequencies of the pyridine-hydrogen sulfide complex in two possible donor acceptor orientations. The results of restricted Moller-Plesset (MP2) calculations are also reported for comparison. Four different basis sets (aug-cc-VDZ, aug-cc-VTZ, 6-31G++(d,p) and 6-311G++(d,p) were used in the study at both DFT and MP2 level. The results of the two methods and basis sets are compared against the experimental rotational constants for monomeric pyridine and hydrogen sulfide and the vibrational frequencies of the H-bonded complex from matrix FT-IR spectrometry.
引用
收藏
页码：1523 / 1526
页数：4
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