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1.
J Mol Model ; 28(9): 259, 2022 Aug 18.
Article in English | MEDLINE | ID: mdl-35978224

ABSTRACT

Phosphorus is a key and vital element for a diverse set of important biological molecules, being indispensable for life as we know. A deeper comprehension of its role in astrochemistry and atmospheric chemistry may aid in finding answers to how this element became available on Earth. The PO molecule is one of the main reservoirs of phosphorus in the interstellar medium (ISM), and a better understanding of the mechanisms and rate coefficients for its formation in the ISM is important for modelling its abundances. In this work, we perform multireference configuration interaction calculations on the formation of PO via the [Formula: see text] reaction, analyzing its potential energy surface and rate coefficients for the global reaction on both doublet and quartet states. We also perform DFT (M06-2X) and CCSD(T) calculations, in order to compare the results. We found that the OPO system possesses a high multiconfigurational character, making DFT and CCSD methodologies not suitable for its potential energy landscape calculation. The rate coefficients have been calculated using the master equation system solver (MESS) package, and the results compared to recent experimental data. It is shown that the quartet state contributes for temperatures higher than 700K. The computed rate coefficient can be described by a modified Arrhenius equation [[Formula: see text]] with [Formula: see text], [Formula: see text] and [Formula: see text] K.


Subject(s)
Phosphorus
2.
Eval Rev ; 29(1): 42-64, 2005 Feb.
Article in English | MEDLINE | ID: mdl-15604119

ABSTRACT

This study reports results from interviews with 157 research participants who were interviewed 3 years after randomization into treatment and control conditions in the evaluation of the Baltimore City Drug Treatment Court. The interviews asked about crime, substance use, welfare, employment, education, mental and physical health, and family and social relationships. Program participants reported less crime and substance use than did controls. Few differences between groups were observed on other outcomes, although treatment cases were less likely than controls to be on the welfare rolls at the time of the interview. Effects differed substantially according to the originating court.


Subject(s)
Drug and Narcotic Control/legislation & jurisprudence , Judicial Role , Substance Abuse Treatment Centers , Substance-Related Disorders/rehabilitation , Adult , Baltimore/epidemiology , Female , Health Surveys , Humans , Interviews as Topic , Male , Outcome Assessment, Health Care , Program Evaluation , Substance-Related Disorders/epidemiology , Time Factors , Treatment Outcome
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