Spin-orbit coupling in low-lying electronic states of CuH.

Potential energy curves for the low-lying electronic states of CuH have been calculated using the MRCI method with a large active space containing the 3d, 4s, 4pz and 3d' orbitals of the copper atom. All electronic states of CuH correlating with the 3d10 4s1 (2S) and 3d9 4s2 (2D) states of Cu were included, and spin-orbit corrections were calculated using the MRCI wavefunctions. Potential energy curves were obtained for individual Ω states, and the Einstein A coefficients were computed for the spin-forbidden transitions from the low-lying electronic states to the X1Σ+ ground state. Diagonal and off-diagonal elements of the spin-orbit Hamiltonian matrix were calculated for the X1Σ+, A1Σ+, 13Σ+, 23Σ+, 11Π, 13Π, 11Δ and 13Δ states, and the mixing of vibronic wavefunctions was investigated using the eigenvectors. The available experimental data on vibrational levels of the A1Σ+ excited state of CuH and CuD were combined in a multi-isotopologue Birge-Sponer plot, and the ab initio data on the unobserved vibrational levels were used for a more accurate extrapolation, resulting in a new experimental value for the equilibrium dissociation energy (De) of the CuH molecule. The De value for the ground state of CuH was determined to be 22 630 ± 250 cm-1, resulting in D0 values of 2.686 and 2.720 eV for CuH and CuD, respectively. Therefore, new experimental values for the bond dissociation enthalpies of CuH and CuD are reported to be 262.9 ± 3 and 266.2 ± 3 kJ mol-1, respectively.

The Efficacy of Intermittent Walking in Water on the Rate of MHPG Sulfate and the Severity of Depression.

OBJECTIVE: Many studies evaluated the efficacy of exercise on some depression indices, but the effect of physical exercise in exhilarating milieu on urine 3-Methoxy-4-Hydroxyphenylglycol (MHPG) sulfate-the main metabolite of norepinephrine is not clear. The purpose of this research was to study the effect of a six-week intermittent walking in the water on 24-hour urine MHPG sulfate in depressed female teenagers. METHODS: Twenty-four high school female students with depression were divided randomly into case and control group. Pool walking exercise program was implemented 3 sessions weekly for 6 weeks and with a rate of 60-70% of the maximum heart rate. The control group didn't enter any exercise protocol and did not receive any other anti-depressant therapy. HPLC-fluorometric detection assay was used to measure 24-hour urine MHPG sulfate values. The data was analyzed with t-test and Pierson's correlation tests. RESULTS: Twenty hour urine MHPG sulfate increased from 1.93 (±0.59) to 4.66 (±0.85) micromole in case group (P ≤ 0.001), and in control group from 1.67 (±0.58) to 1.80 (±0.58) micromole. Increase of 24-hour urine MHPG sulfate and increasing of maximum oxygen consumption showed significant positive correlation (r = 0.65), and a significant negative correlation (r = 0.65) was observed between urine MHPG sulfate and Hamilton Rating Scale for Depression (Ham-D) score. CONCLUSION: Aerobics training in exhilarating environments shows desirable influence over reduction of depression. This reduction of depression is correlated with MHPG sulfate elevation.