Rapid estimation of vibrational zero-point energies of silicon compounds

被引：5

作者：

Rahal, Mahmoud ^{[1
,2
]}

Bouabdallah, Ibrahim ^{[3
,4
]}

El Hajbi, Abdeslam ^{[2
]}

机构：

[1] Ctr Reg Metiers Educ & Format, Region Laayoune Boujdour, Laayoune, Morocco

[2] Univ Chouaib Doukkali, Chim Phys Lab, Fac Sci, El Jadida 24000, Morocco

[3] Ctr Reg Metiers Educ & Format, Region Dorientale, Morocco

[4] Univ Mohammed 1 Er, Lab Chim Organ Macromol & Prod Nat, URAC 25, Fac Sci, Oujda 60000, Morocco

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1017卷

关键词：

ZPE; Zero-point energy; Empirical ZPE; Silicon compounds; Theory-experiment correlation; AB-INITIO CALCULATIONS; R(0) STRUCTURAL PARAMETERS; CONFORMATIONAL STABILITY; INFRARED-SPECTRA; INTERNAL-ROTATION; MOLECULAR-STRUCTURE; RAMAN-SPECTRA; ASSIGNMENT; BARRIERS; THERMOCHEMISTRY;

D O I：

10.1016/j.comptc.2013.05.028

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：

In this paper, we extended the application of our empirical formula for the calculation of vibrational zero-point energies (ZPEs) to silicon compounds. The bond contribution of Si-C, Si-H, S-O, Si-Cl and Si-Si were determined. The results obtained for more than 90 chemical systems containing these bonds are in good agreement with the experimentally available values. The estimated zero-point energies were compared with the results obtained by application of the extended empirical formula of Schulmann and Disch and with the scaled values obtained using the semi-empirical method (AM1) and the OFT method (B3LYP/6-31G*), in all cases with satisfactory results. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：182 / 187

页数：6

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