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Determination of an improved set of harmonic force constants for benzene
Author(s) -
Rashev Svetoslav
Publication year - 2004
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/qua.20140
Subject(s) - anharmonicity , isotopomers , benzene , work (physics) , force constant , harmonic , chemistry , set (abstract data type) , quantum mechanics , atomic physics , quantum , harmonic oscillator , physics , constant (computer programming) , computational chemistry , molecule , computer science , organic chemistry , programming language
The aim of this work is to describe a specific completely symmetrized, combined local mode/symmetrized modes (LM/SM), nonperturbative vibrational calculation procedure, and computer code, designed for implementation of large‐scale calculations on the vibrational energy levels in benzene C 6 H 6 , as well as its D 6h isotopomers. Using this procedure and code, calculations have been performed on the fundamental frequencies of benzene, using the harmonic force constants, as well as a very small number of anharmonic constants, as adjustable input parameters. In this way, an improved set of symmetrized harmonic force constant values for benzene C 6 H 6 have been determined, allowing for very good reproduction of the fundamental frequencies. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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