Electronic structure and chemical bonding in W(2) molecule

The electronic structure of the lowest-lying electronic states of W(2) were investigated at the CASPT2 level. The ground state is a X(1)Sigma(+)(g) state, followed by the a(3)Delta(u), b(3)Sigma(+)(u) and A(1)Delta(u) electronic states. Seven low-lying Omega-states were computed: (1)0(g)(+), (2)3(u), (3)2(u), (4)1(u), (5)0(u)(-), (6)1(u), and (7)2(u), with the ground state corresponding to the (1)0(g)(+)(X(1)Sigma(+)(g)) state. Comparison with the other VIB transition metal group dimers indicates a common pattern of electronic structure and spectroscopic properties. (C) 2010 Elsevier B.V. All rights reserved.

Electronic Structure and Chemical Bonding in the Lowest Electronic States of TcN

Multiconfiguration second-order perturbation theory, with the inclusion of relativistic effects and spin-orbit Coupling, was employed to investigate the nature of the ground and low-lying Lambda-S and Omega states of the TcN molecule. Spectroscopic constants, effective bond order, and potential energy curves for 13 low-lying Lambda-S states and 5 Omega states are given, The computed ground state of TcN is of Omega = 3 symmetry (R(e) = 1.605 angstrom and omega(e) = 1085 cm(-1)), originating mainly from the (3)Delta Lambda-S ground state. This result is contrasted with the nature of the ground state for other VIIB transtion-metal mononitrides, including X(3)Sigma(-) symmetry for MnN and Omega = 0(+) symmetry for ReN, derived also from a X(3)Sigma(-) state.

Electronic Structure and Chemical Bonding in the Ground and Low-Lying Electronic States of Ta(2)

The electronic structure and chemical bonding of the ground and low-lying Lambda - S and Omega states of Ta(2) were investigated at the multiconfiguration second-order perturbation theory (CASSCF//CASPT2) level. The ground state of Ta(2) is computed to be a X(3)Sigma(-)(g) state (R(e) = 2.120 angstrom, omega(e) = 323 cm(-1), and D(e) = 4.65 eV), with two low-lying singlet states close to it (a(1) Sigma(+)(g) : T(e) = 409 cm(-1), R(e) = 2.131 angstrom, and omega(e) = 313 cm(-1); b(1) Gamma(g): T(e) = 1, 038 cm(-1), R(e) = 2.127 angstrom, and omega(e) = 316 cm(-1)). These electronic states are derived from the same electronic configuration: vertical bar 13 sigma(2)(g)14 sigma(2)(g)7 delta(2)(g)13 pi(4)(u)>. The effective bond order of the X(3) Sigma(-)(g) state is 4.52, which indicates that the Ta atoms are bound by a quintuple chemical bond. The a(1) Sigma(+)(g) state interacts strongly with the X(3)Sigma(-)(g) g ground state by a second-order spin-orbit interaction, giving rise to the (1)0(g)(+) (ground state) (dominated by the X(3)Sigma(-)(g) Lambda - S ground state) and (9)0(g)(+) (dominated by the a(1) Sigma(+)(g) Lambda - S state) Omega states. These results are in line with those reported for the group 5B homonuclear transition metal diatomics. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1306-1315, 2011

Associations of neighbourhood greenness with physical and mental health : do walking, social coherence and local social interaction explain the relationships?

Background: Studies have shown associations between health indices and access to “green” environments but the underlying mechanisms of this association are not clear.

Objectives: To examine associations of perceived neighbourhood “greenness” with perceived physical and mental health and to investigate whether walking and social factors account for the relationships.

Methods: A mailed survey collected the following data from adults (n  =  1895) in Adelaide, Australia: physical and mental health scores (12-item short-form health survey); perceived neighbourhood greenness; walking for recreation and for transport; social coherence; local social interaction and sociodemographic variables.

Results: After adjusting for sociodemographic variables, those who perceived their neighbourhood as highly green had 1.37 and 1.60 times higher odds of better physical and mental health, respectively, compared with those who perceived the lowest greenness. Perceived greenness was also correlated with recreational walking and social factors. When walking for recreation and social factors were added to the regression models, recreational walking was a significant predictor of physical health; however, the association between greenness and physical health became non-significant. Recreational walking and social coherence were associated with mental health and the relationship between greenness and mental health remained significant.

Conclusions: Perceived neighbourhood greenness was more strongly associated with mental health than it was with physical health. Recreational walking seemed to explain the link between greenness and physical health, whereas the relationship between greenness and mental health was only partly accounted for by recreational walking and social coherence. The restorative effects of natural environments may be involved in the residual association of this latter relationship.

Longitudinal examination of physical and relational aggression as precursors to later problem behaviors in adolescents

Research has addressed the consequences of being a victim of physical and relational aggression but less so the consequences of being an aggressor during adolescence. Consequently, relatively little is known about the extent to which aggression in early adolescence increases the risk of later aggression and other psychosocial problems. This study involves a representative sample of seventh- and ninth-grade students from Washington State ( N = 1,942). Students were surveyed on recruitment and then again 1 and 2 years later to learn about ongoing behavior problems, substance use, depression, and self-harm behaviors. Surveys also included measures of several hypothesized promotive factors: attachment to family, school commitment, and academic achievement. Findings suggest that being physically and/or relationally aggressive in grades 7 to 9 increases the risk of aggression and possibly other problem behaviors after accounting for age, gender, race, and a prior measure of each outcome. Independent promotive effects were observed in most analyses, although family attachment appeared a less robust predictor overall. Implications for prevention include acting on the behavior itself and enhancing promotive influences to lessen the risk of agression and other related problems.

Associations between the physical and social environment and depressive symptomology among Australian adolescents

Depression is a significant public health issue among Australian adolescents. A number of family, school and community level factors have been identified as important determinants of adolescent's health and well-being, including depression. This study examines associations between measures of the social and physical environment and adolescent mental health, specifically depressive symptomotology using data from the Healthy Neighbourhoods study, a large observational study carried out in 231 Australian schools stratified by socioeconomic quartiles and urban/non-urban geography, which focuses on adolescent health and well-being. Participants were 8256 year 6 and 8
students (48% male), aged 11-16 years (M = 11.6, SD = 0.8 years) from schools across Victoria,Queensland and Western Australia who completed a comprehensive on-line survey. Data collected included the Short Mood and Feeling Questionnaire (SMFQL a tool for assessing depressive symptomotology in adolescents. Results showed that the mean total depression score (possible range 0-26 with total scores;:: 8 used as the cutoff for depression symptomotology) was 6.4 (SD = 5.9), with scores for females (M = 6.8, SD = 6.3) higher than those for males (M = 5.9, SD = 5.5), and scores for year 8 students (M = 6.7,SD = 6.1) higher than those for year 6 students (M = 6.2, SD = 5.8) (p < .001). Greater access to sporting and play equipment, local parks, and more functional neighbourhoods for walking and jogging reduced the odds for depressive symptomotology (p < .05L while increased levels of abandoned homes, and higher levels of fighting within the neighbourhood, and fewer scout/guide clubs, local teams to play sport, and adults in the neighbourhood to talk with, as well as reduced neighbourhood safety increased the odds for depressive symptomotology (p < .05). These findings support the important role of physical and social environments in influencing adolescent health and well-being. Modifications to particular aspects of these environments at the community level may assist in providing adolescents some protection from depression.

Patterns of alcohol use and associated physical and lifestyle characteristics according to new Australian guidelines

Objective: To describe the pattern of alcohol consumption and associated physical and lifestyle characteristics in a population-based sample of Australian men.
Method: A community-based age-stratifi ed random sample of 1420 men (median age 56 years, range 20 – 93) participating in the Geelong Osteoporosis Study, an epidemiological study set in south-eastern Australia. Daily alcohol intake was ascertained from a detailed food frequency questionnaire and categorized according to the Australian National Health and Medical Research Council 2009 guidelines (non-drinkers, greater than zero but ≤ 2 drinks per day, > 2 drinks per day), with a standard drink equivalent to 10 g of ethanol. Anthropometry was measured and lifestyle factors self-reported. Body composition was determined using dual energy absorptiometry. Socio-economic status was categorized according to the Australian Bureau of Statistics data. Results were age standardized to the Australian male population figures.
Results: The median daily ethanol consumption was 12 g (IQR 2 – 29) per day with a range of 0 – 117 g/day. The age-standardized proportion of non-drinkers was 8.7%, 51.5% consumed up to two drinks per day ( ≤ 20 g ethanol/day), and 39.9% exceeded 2 standard drinks per day ( > 20 g ethanol/day). Alcohol consumption was positively associated with cigarette smoking, weight, higher SES and inversely with age and physical activity.
Conclusions: Approximately, 40% of Australian men consume alcohol at levels in excess of current recommendations, which in combination with other risk factors may adversely impact upon health.

Physical and electrochemical properties of thioether-functionalized ionic liquids

The preparation and characterization of a series of ionic liquids based on S-alkyl thiolonium, S-alkyl thiotetrazolium, or S-alkyl thiobenzolium cations coupled with bis(trifluoromethanesulfonyl)amide, trifluoromethanesulfonate, alkyl phosphate, chloride, and hexafluorophosphate anions are reported. All are liquid at room temperature, except the chloride salt, which has a melting point of 92 °C. The electrochemical characteristics of this class of ionic liquid have been determined by cyclic voltammetry. Potential windows of the ionic liquids have been obtained at glassy carbon, platinum, and gold electrodes and found to be the largest at glassy carbon, but are limited by oxidation of the thioether-functionalized cation. The voltammetry of IUPAC reference potential scale systems, ferrocene/ferrocenium, cobaltocenium/cobaltocene, and decamethylferrocene/decamethylferrocenium have been evaluated, with the last being most widely applicable. Nonadditivity of Faradaic current is found in the voltammograms of decamethylferrocene in the presence of ferrocene and cobaltocenium. Diffusion coefficient, viscosity, ionic conductivity, double layer capacitance, and other physical properties have also been measured. The dependence of the diffusion coefficient vs viscosity follows the Stokes−Einstein relationship. The properties of the ionic liquids are compared with the related imidazolium family of ionic liquids.

Characteristics of utility cyclists in Queensland, Australia : an examination of the associations between individual, social and environmental factors and utility cycling

Background: Initiatives to promote utility cycling in countries like Australia and the US, which have low rates of utility cycling, may be more effective if they first target recreational cyclists. This study aimed to describe patterns of utility cycling and examine its correlates, among cyclists in Queensland, Australia.

Methods: An online survey was administered to adult members of a state-based cycling community and advocacy group (n=1813). The survey asked about demographic characteristics and cycling behavior, motivators and constraints. Utility cycling patterns were described, and logistic regression modeling was used to examine associations between utility cycling and other variables.

Results: Forty-seven percent of respondents reported utility cycling: most did so to commute (86%). Most journeys (83%) were >5 km. Being male, younger, employed full-time, or university-educated increased the likelihood of utility cycling (p<0.05). Perceiving cycling to be a cheap or a convenient form of transport were associated with utility cycling (p<0.05).

Conclusions: The moderate rate of utility cycling among recreational cyclists highlights a potential to promote utility cycling among this group. To increase utility cycling, strategies should target female and older recreational cyclists and focus on making cycling a cheap and convenient mode of transport.

Socioeconomic status and risk factors for obesity and metabolic disorders in a population-based sample of adult females

Objectives : The association between lower socioeconomic status (SES), obesity, lifestyle choices and adverse health consequences are well documented, however to date the relationship between these variables and area-based SES (equivalised for advantage and disadvantage) has not been examined simultaneously in one population or with more than tertiary divisions of SES. We set out to examine the risk factors for obesity and metabolic disorders in the same population across quintiles of area-based SES.

Methods : We performed a descriptive cross-sectional study using existing data from a population-based random selection of women aged 20–92 years (n = 1110) recruited from the Barwon Statistical Division, South Eastern Australia.

Results : All measures of adiposity were inversely associated with SES, and remained significant after adjusting for age. Lifestyle choices associated with adiposity and poorer health, including smoking, larger serving sizes of foods, and reduced physical activity, were significantly associated with individuals from lower SES groups.

Conclusions : Greater measures of adiposity and less healthy lifestyle choices were observed in individuals from lower SES. Significant differences in body composition were identified between quintiles 1 and 5, whereas subjects in the mid quintiles had relatively similar measures. The inverse relationship between SES, obesity and less healthy lifestyle underscores the possibility that these associations may be causal and should be investigated further.

The Australian burden of disease study : measuring the loss of health from diseases, injuries and risk factors

This is an overview of the first burden of disease and injury studies carried out in Australia. Methods developed for the World Bank and World Health Organization Global Burden of Disease Study were adapted and applied to Australian population health data. Depression was found to be the top- ranking cause of non-fatal disease burden in Australia, causing 8% of the total years lost due to disability in 1996. Mental disorders overall were responsible for nearly 30% of the non-fatal disease burden. The leading causes of total disease burden (disability-adjusted life years [DALYs]) were ischaemic heart disease and stroke, together causing nearly 18% of the total disease burden. Depression was the fourth leading cause of disease burden, accounting for 3.7% of the total burden. Of the 10 major risk factors to which the disease burden can be attributed, tobacco smoking causes an estimated 10% of the total disease burden in Australia, followed by physical inactivity (7%).

Physical and psychosocial wellbeing of nurses in a regional Queensland hospital

Occupational stress is common among nurses. Two factors that may influence stress levels are diet and physical activity. The purpose of this study was to investigate the diets and physical activity levels of nurses and to quantify the relationships between these behaviours and anxiety, depressed mood, stress, and burnout. Nurses (N = 52) from one regional hospital completed a survey assessing physical activity, nutrition, and psychological functioning. Almost two-thirds (65%) of participants had met recommended levels of both moderate and vigorous physical activity in the week prior. Participants met recommended levels for fruit, but not vegetable, consumption. Burnout and stress levels were close to norms for physicians and nurses. Scores for depressed mood, anxiety, and stress symptoms were within one standard deviation of norms for the Australian adult population. Several moderately sized correlations were found between the psychological constructs measured and both physical activity and nutrition. Although most of the participants were physically active and seemed to be consuming nutritious diets, some nurses may need encouragement to adopt similarly healthy behaviours.

Self-cleaning, superhydrophobic cotton fabrics with excellent washing durability, solvent resistance and chemical stability prepared from an SU-8 derived surface coating

Superhydrophobic cotton fabrics with a very low contact angle hysteresis were prepared using a single-pot coating solution comprising SU-8 (a negative photoresist), a fluorinated alkyl silane and silica nanoparticles. The fabric was treated using a dip-coating technique and subsequently cured under UV light. The coated fabric showed excellent superhydrophobicity with a water contact angle as high as 163° and a sliding angle as low as 2°. The coating was durable enough to withstand 100 laundry cycles. It also had excellent stability against long immersion times in organic solvents, and acid and base solutions.

Human growth, biological maturation, motor performance and contextual factors in Madeira children

The central aims of this study were: (1) to construct age- and gender-specific percentiles for motor coordination (MC), (2) to analyze the change, stability, and prediction of MC, (3) to investigate the relationship between motor performance and body fatness, and (4) to evaluate the relationships between skeletal maturation and fundamental motor skills (FMS) and MC. The data collected was from the ‘Healthy Growth of Madeira Children Study’ and from the ‘Madeira Child Growth Study’. In these studies, MC, FMS, skeletal age, growth characteristics, motor performance, physical activity, socioeconomic status, and geographical area were assessed/measured. Generalized additive models for location, scale and shape, mixed between-within subjects ANOVA, multilevel models, and hierarchical regression (blocks) were some of the statistical procedures used in the analyses. Scores on walking backwards and moving sideways improved with age. It was also found that boys performed better than girls on moving sideways. Normal-weight children outperformed obese peers in almost all gross MC tests. Inter-age correlations were calculated to be between 0.15 and 0.60. Age was associated with a better performance in catching, scramble, speed run, standing long jump, balance, and tennis ball throwing. Body mass index was positively associated with scramble and speed run, and negatively related to the standing long jump. Physical activity was negatively associated with scramble. Semi-urban children displayed better catching skills relative to their urban peers. The standardized residual of skeletal age on chronological age (SAsr) and its interaction with stature and/or body mass accounted for the maximum of 7.0% of variance in FMS and MC over that attributed to body size per se. SAsr alone accounted for a maximum of 9.0% variance in FMS and MC over that attributed to body size per se and interactions between SAsr and body size. This study demonstrates the need to promote FMS, MC, motor performance, and physical activity in children.