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A semiempirical valence bond method is used to obtain realistic potential curves for the three lowest 1∑+ curves of NaF, KF, LiCl, NaCl, KCl, Lil, and Nal. They are used together with a model functional form for the diabiatic coupling to compute quantal chemiionization and mutual neutralization cross sections. The accuracy of one-electron estimates of the interaction energies in the crossing regions is explored. The Landau–Zener method is found to be very reliable except for collisions involving iodine, for which modifications are necessary. [ABSTRACT FROM AUTHOR]

Ion–ion coincidence measurements on H2O, HDO, and D2O ionized by Heii light show that the main ion-pair dissociations from low-lying states of H2O2+ lead to OH++H+ and H++H++O. Distinct states of H2O2+ are deduced to be at 36.5±1 and at 42±1 eV above the H2O ground state. Double charge transfer measurements show two sets of singlet states of H2O2+ at 41.4 and 45 eV in agreement with the Auger spectrum. New ab initio calculations predict a vertical appearance energy of 39.2 eV for the H2O2+ ion in its 3B1 ground state, but show a very strong geometry dependence, and give an adiabatic value near 36.3 eV, in agreement with experiment. [ABSTRACT FROM AUTHOR]

An equation of state for MgO is calculated for conditions of high pressure and temperature using atomistic simulations within the quasiharmonic approximation with two-body potentials and a simple shell model. It is shown that experimental Hugoniot data can be reproduced accurately; other important properties are also examined including various quantities of geophysical interest. Results for the Helmholtz free energy and internal energy surfaces A(V,T) and U(V,T) are presented in parametrized form. [ABSTRACT FROM AUTHOR]

Introduction: Standardized and disease‐specific patient‐reported outcome (PRO) instruments assessing pain, functional impairment and health‐related quality of life (HRQoL) in people with haemophilia (PWH) have been used in studies, but infrequently in comprehensive care settings for individual assessment or treatment planning. Aim: To assess the impact of pain and functional impairment on HRQoL in PWH. Methods: P‐FiQ enrolled 381 adult PWH with a history of joint pain/bleeding and included 5 PROs and a clinical joint evaluation (Hemophilia Joint Health Score v2.1 [HJHS]). Results: Median age was 34 years; 49.9% reported a history of joint procedure or surgery. On EQ‐5D‐5L, most reported problems with mobility (61.4%), usual activities (53.2%) and pain/discomfort (76.1%). On Brief Pain Inventory v2 Short Form, median worst pain (range 0‐10) was 6, least pain 1, average pain 3 and current pain 2. Ankles were most frequently reported as the most painful joints (37.4%), followed by knees (23.7%) and elbows (18.9%). On International Physical Activity Questionnaire, 51% reported no activity in the prior week. On SF‐36v2 health survey, median subscores were worse for 4 physical health domains vs 4 mental health domains. Among Hemophilia Activities List domains (range 0 [worst]‐100 [best]), functions of the legs (median, 66.7) and lying/sitting/kneeling/standing (median, 67.5) were most impacted and self‐care least impacted (median, 100.0). On HJHS, ankle scores (median, 6.0; range, 0‐40) were worse than elbow/knee scores (median, 4.0/4.0). Results were consistent across PROs/HJHS. Conclusion: Data demonstrate challenges of predominantly ankle/knee pain and lower extremity functional impairment in US adult PWH, affecting HRQoL across PROs/HJHS. [ABSTRACT FROM AUTHOR]