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An ab initio study on HXC(double bond)O …︁ HY molecular complexes (X, Y = F, Cl)
Author(s) -
Nowek Andrzej,
Leszczyński Jerzy
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:4<757::aid-qua23>3.0.co;2-w
Subject(s) - ab initio , chemistry , bond length , computational chemistry , ab initio quantum chemistry methods , crystallography , molecule , crystal structure , organic chemistry
Post‐Hartree‐Fock calculations were carried out to predict the stabilities and properties of four HClCO … HCl, HClCO … HF, HFCO … HCl, and HFCO … HF molecular complexes. Full geometry optimizations and vibrational frequency calculations were performed for all systems using standard 6‐311 G ( d, p ) and 6‐311 G (2 d, 2 p ) basis sets at the MP 2 level of theory. Single‐point calculations of the interaction energies were carried out for all complexes at the MP 4( SDTQ ) level with the 6‐311 G ( d, p ) basis set. All systems were found to be stable and their predicted molecular parameters match well available (very scarce) experimental data. © 1996 John Wiley & Sons, Inc.