Warning: session_start() [function.session-start]: open(/var/lib/php5/sess_5ad8cbd45e975f9982cd2dd0fb5a7fe1, O_RDWR) failed: Read-only file system (30) in /dades/dugi/start_cache.php on line 4

Warning: session_start() [function.session-start]: Cannot send session cookie - headers already sent by (output started at /dades/dugi/start_cache.php:4) in /dades/dugi/start_cache.php on line 4

Warning: session_start() [function.session-start]: Cannot send session cache limiter - headers already sent (output started at /dades/dugi/start_cache.php:4) in /dades/dugi/start_cache.php on line 4

Warning: Cannot modify header information - headers already sent by (output started at /dades/dugi/start_cache.php:4) in /dades/dugi/start_cache.php on line 7

Warning: error_log(/dades/dugi/log//querys.log) [function.error-log]: failed to open stream: Read-only file system in /dades/dugi/lib/log/log.php on line 32
DUGi: Item | Recercat - Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Item


Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined

American Institute of Physics

Author: Torrent Sucarrat, Miquel
Solà i Puig, Miquel
Duran i Portas, Miquel
Luis Luis, Josep Maria
Kirtman, Bernard
Abstract: The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined
Document access: http://hdl.handle.net/2072/116588
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Anàlisi harmònica
Càlcul de variacions
Dinàmica molecular
Electrons
Molècules
Òptica no lineal
Pertorbació (Matemàtica)
Polarització (Electricitat)
Calculus of variations
Harmonic analysis
Molecules
Molecular dynamics
Nonlinear optics
Perturbation (Mathematics)
Polarization (Electricity)
Title: Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
Type: info:eu-repo/semantics/article
Repository: Recercat

Subjects


Warning: error_log(/dades/dugi/log//dugi.log) [function.error-log]: failed to open stream: Read-only file system in /dades/dugi/lib/log/log.php on line 32

Authors


Warning: error_log(/dades/dugi/log//dugi.log) [function.error-log]: failed to open stream: Read-only file system in /dades/dugi/lib/log/log.php on line 32


Warning: fopen(/dades/dugi/cache/6ee32e7065a16fb3859ca0b579341544_en.html) [function.fopen]: failed to open stream: Read-only file system in /dades/dugi/end_cache.php on line 2

Warning: Unknown: open(/var/lib/php5/sess_5ad8cbd45e975f9982cd2dd0fb5a7fe1, O_RDWR) failed: Read-only file system (30) in Unknown on line 0

Warning: Unknown: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/var/lib/php5) in Unknown on line 0