A novel algebraic scheme for describing nonrigid molecules

Iachello F. Pérez-Bernal F. Vaccaro P.H.
Chemical Physics Letters
Doi 10.1016/S0009-2614(03)00851-0
Volumen 375 páginas 309 - 320
2003-07-03
Citas: 39
Abstract
An algebraic scheme for describing nonrigid polyatomic molecules is introduced and used to characterize bending motion in 'floppy' triatomic/tetratomic species. The salient features of quasi-linear and quasi-bent molecules are classified systematically. In particular, the (?5) bending vibration supported by the ground electronic state of fulminic acid (HCNO/DCNO) is shown to exhibit the predicted behavior for nonrigidity. Likewise, the (?2) bending motion of magnesium hydroxide (MgOH/MgOD) demonstrates quantitative application of this novel approach to problems of spectroscopic interest. Effective potential energy functions for these large-amplitude degrees of freedom are extracted by exploiting the method of coherent states. © 2003 Elsevier Science B.V. All rights reserved.
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