Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn
Φόρτωση...
Ημερομηνία
Συγγραφείς
Raptis, S. G.
Nasiou, S. M.
Demetropoulos, I. N.
Papadopoulos, M. G.
Τίτλος Εφημερίδας
Περιοδικό ISSN
Τίτλος τόμου
Εκδότης
Περίληψη
Τύπος
Είδος δημοσίευσης σε συνέδριο
Είδος περιοδικού
peer reviewed
Είδος εκπαιδευτικού υλικού
Όνομα συνεδρίου
Όνομα περιοδικού
Journal of Computational Chemistry
Όνομα βιβλίου
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Έκδοση βιβλίου
Συμπληρωματικός/δευτερεύων τίτλος
Περιγραφή
The structure-polarization relationship was investigated in a series of polysulfanes, H2Sn. The reported results demonstrate that the forms of change of the polarizability components, alpha(ii), and the second hyperpolarizability components, gamma(iiii), as well as the average values alpha and gamma, respectively, of H2Sn with n are similar. This shows that polarizability components can be easily used to determine corresponding hyperpolarizability data. A remarkable change of the hyperpolarizabilities with the molecular geometry of H2Sn was found. This result can be used for the design of nonlinear optical materials with optimum properties. The present study uses the flexible a bonded H2Sn and is complementary to the works that considered the effect of conformational changes of pi-conjugated systems on their hyperpolarizabities. The present computations were performed using the semiempirical approaches MNDO and MNDO/d, as well as ab initio methods with STO-3G, extended with polarization and diffuse functions, and [3s2p/7s5p2d] sets for H2Sn. At the ab initio level, the electronic and the vibrational contributions to polarizabilities and hyperpolarizabilities were both computed for several members of H2Sn. The frequency dependence of the above contributions and the static Limit were discussed. Electron correlation was taken into account for several test cases using MP2 theory. The selected methods and the variety of the approximations on which they rely allow the systematic consideration of the effect of changes of the geometry of H2Sn on their polarizabilities and second hyperpolarizabilities. (C) 1998 John Wiley & Sons, Inc.
Περιγραφή
Λέξεις-κλειδιά
mndo, mndo/d, polarizabilities, hyperpolarizabilities, h2sn, nonlinear-optical-properties, conjugated organic-molecules, bond-length alternation, electronic-structure, vibrational contributions, dipole polarizabilities, conformational disorder, force-field, d-orbitals, polymers
Θεματική κατηγορία
Παραπομπή
Σύνδεσμος
<Go to ISI>://000076783300003
http://onlinelibrary.wiley.com/store/10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I/asset/3_ftp.pdf?v=1&t=h1gmhqr2&s=760aa5321ba2a72eee43a5fc3caed8eab80c8929
http://onlinelibrary.wiley.com/store/10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I/asset/3_ftp.pdf?v=1&t=h1gmhqr2&s=760aa5321ba2a72eee43a5fc3caed8eab80c8929
Γλώσσα
en
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Όνομα επιβλέποντος
Εξεταστική επιτροπή
Γενική Περιγραφή / Σχόλια
Ίδρυμα και Σχολή/Τμήμα του υποβάλλοντος
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας