Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm

被引：22

作者：

Yeole, Sachin D. ^{[1
,2
]}

Sahu, Nityananda ^{[1
]}

Gadre, Shridhar R. ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

[2] Univ Pune, Dept Chem, Pune 411007, Maharashtra, India

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 21期

关键词：

CARBON-DIOXIDE DIMER; (CO2)(N) CLUSTERS; AB-INITIO; INFRARED-SPECTROSCOPY; BULK MATTER; ENERGY; IMPLEMENTATION; FRAGMENTATION; BENZENE;

D O I：

10.1039/c2cp23761j

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：

Clusters of CO2 are a subject of detailed experimental as well as theoretical investigations due to their interesting applications. In the present article, CO2 clusters (n = 6 to 13) are studied at the MP2 level of theory. The clusters are grown using a cluster building algorithm developed by our group and the larger ones are optimized at the MP2/aug-cc-pVDZ level by employing a Molecular Tailoring Approach (MTA). Vibrational spectra of these clusters are also calculated at this level of theory within MTA. The computed vibrational frequencies for an asymmetric C-O stretch generally exhibit a blue shift with increasing cluster size. This observation is in agreement with the experimental results. MTA-single point energies for each cluster size at the MP2/aug-cc-pVTZ level are also calculated for estimating the interaction energies at the complete basis set limit.

引用

页码：7718 / 7723

页数：6