/home/cpanrun/depot/main/contrib-patched/perl/CPAN/src/Chemistry-PointGroup/blib/html/site/lib/Chemistry/PointGroup.html

DESCRIPTION</PRE>

DESCRIPTION</PRE> 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. <HR> <H1><A NAME=``methods''>METHOD/A</H1> <DL> <DT><A NAME=``item_new''>$mol = Chemistry::PointGroup::XX->new( %U )</A> <DD> <PRE>

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.</PRE> <DT><A NAME=``item_character_tables''>$table = $mol->character_tables</A> <DD> Return the table of characters <DT><A NAME=``item_symmetry_elements''>@R = $mol->symmetry_elements</A> <DD> Return the symmetry operations <DT><A NAME=``item_normal_modes''>$modes = $mol->normal_modes</A> <DD> Return the number of normal modes of vibration <DT><A NAME=``item_irr''>%ri = $mol->irr</A> <DD> 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 - <CODE>ISBN 0-486-63941- </DL> <HR> <H1><A NAME=``version''>VERSION</A></H1> 0.01 <HR> <H1><A NAME=``see also''>SEE ALSO</A></H1> <DL> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AC1%2C_Chemistry%3A%''><A HREF=``../../../site/lib/Chemistry/PointGroup/C1.html''>the Chemistry::PointGroup::C1 manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/Ci.html''>the Chemistry::PointGroup::Ci manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3ACs%2C_Chemistry%3A%''><A HREF=``../../../site/lib/Chemistry/PointGroup/Cs.html''>the Chemistry::PointGroup::Cs manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/C2.html''>the Chemistry::PointGroup::C2 manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AC2h%2C_Chemistry%3A''><A HREF=``../../../site/lib/Chemistry/PointGroup/C2h.html''>the Chemistry::PointGroup::C2h manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/C2v.html''>the Chemistry::PointGroup::C2v manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AD2%2C_Chemistry%3A%''><A HREF=``../../../site/lib/Chemistry/PointGroup/D2.html''>the Chemistry::PointGroup::D2 manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/D2h.html''>the Chemistry::PointGroup::D2h manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AC4%2C_Chemistry%3A%''><A HREF=``../../../site/lib/Chemistry/PointGroup/C4.html''>the Chemistry::PointGroup::C4 manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/S4.html''>the Chemistry::PointGroup::S4 manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AC4h%2C_Chemistry%3A''><A HREF=``../../../site/lib/Chemistry/PointGroup/C4h.html''>the Chemistry::PointGroup::C4h manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/C4v.html''>the Chemistry::PointGroup::C4v manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AD2d%2C_Chemistry%3A''><A HREF=``../../../site/lib/Chemistry/PointGroup/D2d.html''>the Chemistry::PointGroup::D2d manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/D4.html''>the Chemistry::PointGroup::D4 manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AD4h%2C_Chemistry%3A''><A HREF=``../../../site/lib/Chemistry/PointGroup/D4h.html''>the Chemistry::PointGroup::D4h manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/C3.html''>the Chemistry::PointGroup::C3 manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AS6%2C_Chemistry%3A%''><A HREF=``../../../site/lib/Chemistry/PointGroup/S6.html''>the Chemistry::PointGroup::S6 manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/C3v.html''>the Chemistry::PointGroup::C3v manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AD3%2C_Chemistry%3A%''><A HREF=``../../../site/lib/Chemistry/PointGroup/D3.html''>the Chemistry::PointGroup::D3 manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/D3d.html''>the Chemistry::PointGroup::D3d manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AC3h%2C_Chemistry%3A''><A HREF=``../../../site/lib/Chemistry/PointGroup/C3h.html''>the Chemistry::PointGroup::C3h manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/C6.html''>the Chemistry::PointGroup::C6 manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AC6h%2C_Chemistry%3A''><A HREF=``../../../site/lib/Chemistry/PointGroup/C6h.html''>the Chemistry::PointGroup::C6h manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/D3h.html''>the Chemistry::PointGroup::D3h manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AC6v%2C_Chemistry%3A''><A HREF=``../../../site/lib/Chemistry/PointGroup/C6v.html''>the Chemistry::PointGroup::C6v manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/D6.html''>the Chemistry::PointGroup::D6 manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AD6h%2C_Chemistry%3A''><A HREF=``../../../site/lib/Chemistry/PointGroup/D6h.html''>the Chemistry::PointGroup::D6h manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/T.html''>the Chemistry::PointGroup::T manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3ATh%2C_Chemistry%3A%''><A HREF=``../../../site/lib/Chemistry/PointGroup/Th.html''>the Chemistry::PointGroup::Th manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/Td.html''>the Chemistry::PointGroup::Td manpage</A>,</A> <DD> <DT><A NAME=``item_Chemistry%3A%3APointGroup%3A%3AO%2C_Chemistry%3A%3''><A HREF=``../../../site/lib/Chemistry/PointGroup/O.html''>the Chemistry::PointGroup::O manpage</A>, <A HREF=``../../../site/lib/Chemistry/PointGroup/Oh.html''>the Chemistry::PointGroup::Oh manpage</A>,</A> <DD> </DL> <HR> <H1><A NAME=``author''>AUTHOR</A></H1> Leo Manfredi, <<A HREF=``mailto:manfredi@cpan.org''>manfredi@cpan.org> <HR> <H1><A NAME=``copyright and license''>COPYRIGHT AND LICENS©RIGHT AND LICENS;/A></H1> 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. <TABLE BORDER=0 CELLPADDING=0 CELLSPACING=0 WIDTH=100%> <TR><TD CLASS=block VALIGN=MIDDLE WIDTH=100% BGCOLOR=``#cccccc''>  Chemistry::PointGroup - Group theory for normal modes of vibration </TD></TR> </TABLE>

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