Electronic polarization in liquid acetonitrile: A sequential Monte Carlo quantum mechanics investigation

被引：45
|
作者：
Rivelino, R
Cabral, BJC
Coutinho, K
Canuto, S
机构：
[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil
[2] Univ Fed Bahia, Inst Fis, BR-4210340 Salvador, BA, Brazil
[3] Univ Lisbon, Fac Ciencias, Dept Quim & Bioquim, P-1749016 Lisbon, Portugal
[4] Univ Lisbon, Grp Fis Matemat, P-1649003 Lisbon, Portugal
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 407卷 / 1-3期
基金：
巴西圣保罗研究基金会;
关键词：
D O I：
10.1016/j.cplett.2005.03.049
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 electronic polarization of liquid acetonitrile is investigated using the sequential Monte Carlo/quantum mechanics methodology. Second-order Moller-Plesset and density-functional theory calculations of the dipole moment are performed on statistically uncorrelated structures of liquid acetonitrile generated by the MC simulation. Our best result, obtained at the MP2/aug-cc-pVTZ level, gives an average dipole moment of 4.65 +/- 0.19 D, in agreement with an experimental prediction of 4.5 +/- 0.1 D. This result corresponds to an increase of 0.71 +/- 0.19 D in going from the gas to the liquid state. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：13 / 17
页数：5
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