Chemistry::PointGroup - Group theory for normal modes of vibration
# the benzene molecule use Chemistry::PointGroup::D6h; my @R = Chemistry::PointGroup::D6h->symmetry_elements; my @Ur = qw(12 0 0 0 4 0 0 0 0 12 0 4); my %Ur; @Ur{@R}=@Ur; my $mol = new Chemistry::PointGroup::D6h( %Ur ); my %ri_mol = $mol->irr; print "Irreducible Representations:\n"; print map {$ri_mol{$_}," ",$_,"\t"} sort keys %ri_mol; print "\n\n"; my $benzene = Chemistry::PointGroup::D6h->new( E => 12, C6 => 0, C3 => 0, C2 => 0, C2f => 4, C2s => 0, i => 0, S3 => 0, S6 => 0, sh => 12, sd => 0, sv => 4); my %ri_benzene = $benzene->irr; print "Irreducible Representations:\n"; print map{$ri_benzene{$_}," ", $_,"\t"} sort keys %ri_benzene; print "\n"; print "Normal Modes: ", $benzene->normal_modes,"\n"; print "Table of Characters\n", Chemistry::PointGroup::D6h->character_tables, "\n\n"; # methane use Chemistry::PointGroup::Td; my @sy = Chemistry::PointGroup::Td->symmetry_elements; print "Symmetry elements: @sy\n"; print "CH4\n"; my $met = Chemistry::PointGroup::Td->new( E => 5, C3 => 2, C2 => 1, S4 => 1, sd => 3); my %ri_met = $met->irr; print "Irreducible Representations:\n"; print map{$ri_met{$_}," ", $_, "\t"} sort keys %ri_met; print "\n"; print "Normal Modes: ", $met->normal_modes,"\n"; print "Table of Characters\n", $met->character_tables, "\n\n"; # ammonia use Chemistry::PointGroup::C3v; print "NH3\n"; my $am = Chemistry::PointGroup::C3v->new(E => 4, C3 => 1, sv => 2); my %ri_am = $am->irr; print "Irreducible Representations:\n"; print map{$ri_am{$_}," ",$_,"\t"} sort keys %ri_am; print "\n"; print "Normal Modes: ", $am->normal_modes,"\n"; print "Table of Characters\n", $am->character_tables, "\n\n"; # CHCl3 use Chemistry::PointGroup::C3v; print "CHCl3\n"; my $cl = Chemistry::PointGroup::C3v->new(E => 5, C3 => 2, sv => 3); my %ri_cl = $cl->irr; print "Irreducible Representations:\n"; print map{$ri_cl{$_}," ", $_,"\t"} sort keys %ri_cl; print "\n"; print "Normal Modes: ", $cl->normal_modes,"\n"; print "Table of Characters\n", $cl->character_tables, "\n\n"; # Trans N2F2 use Chemistry::PointGroup::C2h; my @sy = Chemistry::PointGroup::C2h->symmetry_elements; print "Symmetry elements: @sy\n"; print "Trans N2F2\n"; my $nf = Chemistry::PointGroup::C2h->new( E => 4, C2 => 0, i => 0, sh=> 4); my %ri_nf = $nf->irr; print "Irreducible Representations:\n"; print map{$ri_nf{$_}," ", $_, "\t"} sort keys %ri_nf; print "\n"; print "Normal Modes: ", $nf->normal_modes,"\n"; print "Table of Characters\n", $nf->character_tables, "\n\n";
Many common molecules, for example, water, ammonia, methane,etc., possess some symmetry. In calculating the normal modes and frequencies of vibration, symmetry considerations can reduce enormously the labor of the calculations. The symmetry and geometry of a molecular model can be used to determine the number and symmetry of fundamental frequencies, their degeneracies, the selection rules for the infrared and Raman spectra.
Create a new Chemistry::PointGroup::XX object, where XX is a point group. The value of %U is the number of atoms which are not shifted when the symmetry operation R acts on the atoms of the molecule. The key of %U is the symmetry operation.
Return the table of characters
Return the symmetry operations
Return the number of normal modes of vibration
Return the Irreducible Representations for the vibrations. The key of %ri is the irreducible representations and the value is the number of this representation
See Molecular vibrations The Theory of Infrared and Raman Vibrational Spectra, E.B. Wilson, J.C. Decius and P.C. Cross, Dover - ISBN 0-486-63941-X
ISBN 0-486-63941-X
0.01
Leo Manfredi, <manfredi@cpan.org>
Copyright 2006 by Leo Manfredi
This library is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
To install Chemistry::PointGroup, copy and paste the appropriate command in to your terminal.
cpanm
cpanm Chemistry::PointGroup
CPAN shell
perl -MCPAN -e shell install Chemistry::PointGroup
For more information on module installation, please visit the detailed CPAN module installation guide.