NaSCN: Striking differences between its gas-phase and crystal-phase structure: A theoretical study

J. Oláh, Christian Van Alsenoy, T. Veszprémi

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Abstract

A detailed investigation of the gas-phase and crystal-phase structure of sodium thiocyanate has been presented. Using highly sophisticated ab initio calculations (MP2, QCISD, CCSD(T), CBS-Q), the existence of the four-membered ring monomer has been predicted. Three minima have been found on the PES of the NaSCN dimers using HF, B3LYP, and MP2 methods, and two of these have been identified as the main building blocks of the NaSCN crystal. The systematic enlargement of the clusters along the crystal axes at the HF level led to the convergence of the geometrical parameters and the interaction energy of the clusters. According to our results, the supermolecule model with one layer of molecules around the central molecule is not large enough to simulate the overall crystal structure of NaSCN, but the supermolecule model with a 17-member supermolecule (two layers of neighbors) has been successfully applied and found to be in excellent agreement with the experimental data, the principal findings, and point out major conclusions.

Original languageEnglish
Pages (from-to)8400-8406
Number of pages7
JournalJournal of Physical Chemistry A
Volume108
Issue number40
DOIs
Publication statusPublished - Oct 7 2004

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Phase structure
Gases
vapor phases
Crystals
crystals
Molecules
molecules
monomers
dimers
sodium
Dimers
crystal structure
Monomers
Crystal structure
rings
sodium thiocyanate
interactions
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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NaSCN : Striking differences between its gas-phase and crystal-phase structure: A theoretical study. / Oláh, J.; Van Alsenoy, Christian; Veszprémi, T.

In: Journal of Physical Chemistry A, Vol. 108, No. 40, 07.10.2004, p. 8400-8406.

Research output: Contribution to journalArticle

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