Molecular Symmetry Properties of Conical Intersections and Nonadiabatic Coupling Terms: Theory and Quantum Chemical Demonstration for Cyclopenta-2,4-dienimine (C5H4NH)

This paper discovers molecular symmetry (MS) properties of conical intersections (CIs) and the related nonadiabatic coupling terms (NACTs) in molecules which allow large amplitude motions such as torsion, in the frame of the relevant molecular symmetry group, focusing on groups with one-dimensional (1-d) irreducible representations (IREPs). If one employs corresponding MS-adapted nuclear coordinates, the NACTs can be classified according to those IREPs. The assignment is supported by theorems which relate the IREPs of different NACTs to each other, and by properties of the NACTs related to the CIs. For example, planar contour integrals of the NACTs evaluated along loops around the individual CIs are equal to +π or -π, depending on the IREP-adapted signs of the NACTs. The + or - signs for the contour integrals may also be used to define the “charges” and IREPs of the CIs. We derive various general molecular symmetry properties of the related NACTs and CIs. These provide useful applications; e.g., the discovery of an individual CI allows one to generate, by means of all molecular symmetry operations, the complete set of CIs at different symmetry-related locations. Also, we show that the seams of CIs with different IREPs may have different topologies in a specific plane of MS-adapted coordinates. Moreover, the IREPs impose symmetrical nodes of the NACTs, and this may support their calculations by quantum chemical ab initio methods, even far away from the CIs. The general approach is demonstrated by application to an example. Specifically, we investigate the CIs and NACTs of cyclopenta-2,4-dienimine (C5H4NH) which has C2V(M) molecular symmetry with 1-d IREPs. The results are confirmed by quantum chemical calculations, starting from the location of a CI based on the Longuet-Higgins phase change theorem, until a proof of self-consistency, i.e., the related symmetryadapted NACTs fulfill quantization rules which have been derived in [Baer, M. Beyond Born-Oppenheimer: Electronic non-Adiabatic Coupling Terms and Conical Intersections; Wiley & Sons Inc.: Hoboken, NJ, 2006].We thank Prof. Lluis Blancafort, Prof. Dietrich Haase, Prof. Yehuda Haas, PD Dr. Dirk Andrae, Mr. Thomas Grohmann, and Ms. Shireen Alfalah for advice and stimulating discussions, and Mr. Dominik Sattler for preparing Figures 1 and 2. This study was supported by the Deutsche Forschungsgemeinschaft in the framework of Project No. MA 515/22-2, and by Fonds der Chemischen Industrie

Settlement and landscape development in the Homs Region, Syria: research questions, preliminary results 1999-2000 and future potential

This report describes the results of the first and second seasons of field work by an interdisciplinary research team studying the landscape history of the upper Orontes Valley near Homs in western Syria. Initial discussions address the value of survey data to Syrian archaeology, the research aims of the project and describe the survey area. The project methodology, which includes a combination of both extensive and intensive survey methods, is outlined, and the use of satellite imagery as a means of site location discussed. Work on geomorphological processes and off-site artefact distributions has facilitated the development of sampling strategies for intensive surface collection planned for 2002 and 2003. A test core has established that pollen is well-preserved in the silts of Lake Qattine, which appear to offer a west Syrian palaeoenvironmental sequence. Preliminary work in the basalt terrain west of Homs has allowed the refinement of methodologies for the mapping and analysis of cairns and field systems which predominate in this area, and has highlighted the threat resulting from current bulldozing. The report concludes with some preliminary observations on the main trends as these are emerging from the data

Development of unit cost for the health services offered at King FAHD Central hospital Jazan, Saudi Arabia

Background: Efficiency remains one of the most important drivers of decision making in health care system. Fund allocators need to receive structured information about the cost healthcare services from hospitals for better decisions related to resource allocation and budgeting. The objective of the study was to estimate the unit cost for health services offered to inpatients in King Fahd Central hospital (KFCH) Jazan during the financial year 2018. Methods: We applied a retrospective approach using a top-down costing method to estimate the cost of health care services. Clinical and Administrative departments divided into cost centres, and the unit cost was calculated by dividing the total cost of final care cost centres into the total number of patients discharged in one year. The average cost of inpatient services was calculated based on the average cost of each ward and the number of patients treated. Results: The average cost per patient stayed in KFCH was SAR 19,034, with the highest cost of SAR 108,561 for patients in the Orthopedic ward. The average cost of the patient in the Surgery ward, Plastic surgery, Neurosurgery, Medical ward, Pediatric ward and Gynecology ward was SAR 33,033, SAR 29,425, SAR 23,444, SAR 20,450, SAR 9579 and SAR 8636 respectively. Conclusion: This study provides necessary information about the cost of health care services in a tertiary care setting. This information can be used as a primary tool and reference for further studies in other regions of the country. Hence, this data can help to provide a better understanding of tertiary hospital costing in the region to achieve the privatization objective