Ab initio potential energy surface and vibration-rotation energy levels of disilicon carbide, CSi2

被引:9
作者
Koput, Jacek [1 ]
机构
[1] Adam Mickiewicz Univ, Dept Chem, PL-61614 Poznan, Poland
关键词
Disilicone carbide; Potential energy surface; Vibration-rotation energy levels; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; TRIATOMIC MOLECULE; CLUSTER; SI2C; SPECTRUM; MODEL; SPECTROSCOPY; INCLUSION; CCSD(R12);
D O I
10.1016/j.jms.2017.06.003
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
The accurate potential energy surface of disilicon carbide, CSi2, in its ground electronic state (X) over tilde (1)A(1) has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. The core-electron correlation, higher order valence-electron correlation, scalar relativistic, and adiabatic effects were taken into account. The potential energy barrier to the linear SiCSi configuration was predicted to be 832 cm(-1). The vibration-rotation energy levels of the CSi2, (CSi2)-C-13, (CSiSi)-Si-29, and (CSiSi)-Si-30 isotopologues were predicted using a variational approach. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, long vibrational progressions in the highly anharmonic SiCSi bending mode nu(2) originating from the ground vibrational state of CSi2 are reproduced to within about 2.4 cm(-1) on average, close to the experimental accuracy. (C) 2017 Elsevier Inc. All rights reserved.
引用
收藏
页码:83 / 91
页数:9
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