Computation of Infrared Spectroscopic Features Using Symmetry

Details Computation of Infrared Spectroscopic Features Using Symmetry Computation of Infrared Spectroscopic Features Using Symmetry

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferj03v&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

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An efficient algorithm for the prediction of anharmonic infrared features of symmetric top molecules in the framework of second-order vibrational perturbation theory is presented. Higher-order derivatives of the energies are obtained by numerical differentiation of analytic second derivatives in conjuction with symmetry projection which leads to a major reduction of the computational demand. The performance of the implementation is illustrated by several examples.

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