Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Restricted Hartree-Fock 6-31G calculations of electrical and mechanical anharmonicity contributions to the longitudinal vibrational second hyperpolarizability have been carried out for eight homologous series of conjugated oligomers - polyacetylene, polyyne, polydiacetylene, polybutatriene, polycumulene, polysilane, polymethineimine, and polypyrrole. To draw conclusions about the limiting infinite polymer behavior, chains containing up to 12 heavy atoms along the conjugated backbone were considered. In general, the vibrational hyperpolarizabilities are substantial in comparison with their static electronic counterparts for the dc-Kerr and degenerate four-wave mixing processes (as well as for static fields) but not for electric field-induced second harmonic generation or third harmonic generation. Anharmonicity terms due to nuclear relaxation are important for the dc-Kerr effect (and for the static hyperpolarizability) in the σ-conjugated polymer, polysilane, as well as the nonplanar π systems polymethineimine and polypyrrole. Restricting polypyrrole to be planar, as it is in the crystal phase, causes these anharmonic terms to become negligible. When the same restriction is applied to polymethineimine the effect is reduced but remains quantitatively significant due to the first-order contribution. We conclude that anharmonicity associated with nuclear relaxation can be ignored, for semiquantitative purposes, in planar π-conjugated polymers. The role of zero-point vibrational averaging remains to be evaluated

Iowa Criminal and Juvenile Justice Plan 2002 Update, 2002

This report discusses a number of topics and presents data and other information in response to Iowa Code Section 216A.135’s mandate for an annual Plan Update. It was prepared as an e-document and relies mainly on links to other documents which, when combined, make up the complete report. The outline that follows names the issues being presented this year by the CJJPAC and is both a table of contents and a “site-map” for the report.

The curvature of the conical intersection seam: an approximate second-order analysis

We present a method for analyzing the curvature (second derivatives) of the conical intersection hyperline at an optimized critical point. Our method uses the projected Hessians of the degenerate states after elimination of the two branching space coordinates, and is equivalent to a frequency calculation on a single Born-Oppenheimer potential-energy surface. Based on the projected Hessians, we develop an equation for the energy as a function of a set of curvilinear coordinates where the degeneracy is preserved to second order (i.e., the conical intersection hyperline). The curvature of the potential-energy surface in these coordinates is the curvature of the conical intersection hyperline itself, and thus determines whether one has a minimum or saddle point on the hyperline. The equation used to classify optimized conical intersection points depends in a simple way on the first- and second-order degeneracy splittings calculated at these points. As an example, for fulvene, we show that the two optimized conical intersection points of C2v symmetry are saddle points on the intersection hyperline. Accordingly, there are further intersection points of lower energy, and one of C2 symmetry - presented here for the first time - is found to be the global minimum in the intersection space

Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones

Iowa Utilities Board Fiscal Year 2005 Regulatory Plan Pursuant to Executive Order Nine, August 2, 2004

Regulatory Plan for Fiscal Year 2005

Iowa Utilities Board Fiscal Year 2003 Regulatory Plan Prepared Pursuant to Executive Order Nine, August 26, 2002

Regulatory Plan for Fiscal Year 2003

Quadrennial Need Study Report on Highways, Roads, and Streets for Study Years 2002-2021, Second Annual Update, January 2004

Study report on highways, roads and streets for future years by Iowa Department of Transportation

Plan de Gestión de la red de senderos ecoturísticos de la Sierra de San Javier, Tucumán- Argentina

El “Parque Sierra de San Javier” és un espai natural al costat d’ un gran nucli urbà, San Miguel de Tucumán (Argentina). A la Sierra es troba la comuna de San Javier, on s’ ha creat el CIC (Centre Integrador Comunitari). És a partir del CIC que s’ elabora un pla integral que inclou el projecte d’ ecoturisme. Aquest projecte es basa en una gestió de la xarxa de camins existents a la Sierra. Es fa un inventari de cadascun dels camins de la xarxa i s’ analitza cadascun d’ ells amb uns índexs de potencial paisatgístic i interpretatiu i es valora també la seva conservació. A partir d’ aquests valors es planteja un pla d’ actuació de recuperació i manteniment, i un pla d’ actuació turística en el que es millora l’ estat del camí; s’ intal•len panells informatius i senyalització. El projecte conté les fitxes d’ informació de cadascun dels itineraris amb un mapa i amb d’ altres informacions d’ interès pels usuaris dels senders

Iowa Department of Transportation Strategic Plan Revised, January 2003 Through December 2006, June 2004

To provide safe and modern transportation systems and services to individuals who travel in Iowa, the Iowa Department of Transportation has identified three broad-based and far-reaching strategic goals: accessibility, responsiveness and accountability. These goals are outlined in this plan, which is aligned with the Accountable Government Act. In addition, the plan specifically addresses strategic needs to serve our customers, and to respond to trends of a growing population and the ever changing need to enhance and expand Iowa's transportation systems. This plan is a living document, and therefore, will be updated periodically.

IDED Strategic Plan For State Economic Growth, March 2004

Strategic Plan for Iowa Department of Economic Development

2000 Consolidated Plan, November 1999

Report produced by Community Development, part of Iowa Economic Development

Iowa Plan for Brain Injury, October 2002 – September 2005

Cutting edge emergency services now allow many Iowans to survive a traumatic brain injury (TBI) that would have caused death just a decade ago. The discharge planners at medical centers struggle with dramatically shorter acute inpatient stays, increased caseloads, and over 2000 brain injury admissions each year. Historically, following discharge from the hospital, Iowans with brain injury and their families have been left with little understanding of brain injury, its long-term effects, or where to go for services and supports.

Division of Persons with Disabilities Agency Performance Plan

Agency Performance Plan

Office of Treasurer of State Iowa Educational Savings Plan Trust, Independent Auditor's Reports Financial Statements and Supplementary Information, June 30, 2004

State Agency Audit Report