Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials
Δημιουργός/Συγγραφέας:	[EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert Luis J.M. Garcia-Borràs M. Kirtman B.
Ημερομηνία:	2014
Γλώσσα:	Αγγλικά
ISSN:	1549-9618
DOI:	10.1021/ct400938a
Περίληψη:	Previously, a treatment of the vibrational contribution to nonlinear optical properties for molecules with large amplitude modes in a symmetric double-minimum potential well was devised. The vibronic energies were written as a power series in the field for two limiting cases of the ratio between the field-induced energy and the zero-field splitting energy of the two lowest vibronic states. This treatment is extended here to include all values of the ratio and also an asymmetric double-well potential. It is shown that a consistent treatment of NLO effects in the general case leads to new field expansion coefficients, which are formulated in terms of the usual dipole moment and (hyper)polarizabilities. As an example, the new treatment is applied to the inversion motion of CH3-.
Τίτλος πηγής δημοσίευσης:	Journal of Chemical Theory and Computation
Τόμος/Κεφάλαιο:	10
Τεύχος:	1
Σελίδες:	236-242
Θεματική Κατηγορία:	[EL] Φαρμακευτική χημεία[EN] Pharmaceutical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2013 American Chemical Society.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο