اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدExperimental energy levels of 12C14N through MARVEL analysis
98
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
The cyano radical (CN) is a key molecule across many different factions of astronomy and chemistry. Accurate, empirical rovibronic energy levels with uncertainties are determined for 8 doublet states of CN using the Marvel{} (Measured Active Rotational-Vibrational Energy Levels) algorithm. otrans{} transitions were validated from osources{} different published sources to generate oenergy{} spin-rovibronic energy levels. The empirical energy levels obtained from the Marvel{} analysis are compared to current energy levels from the Mollist{} line list. The Mollist{} transition frequencies are updated with Marvel{} energy level data which brings the frequencies obtained through experimental data up to alert{77.3%} from the original 11.3%, with 92.6% of the transitions with intensities over 10$^{-23}$ cm/molecule at 1000 K now known from experimental data. At 2000 K, 100.0% of the partition function is recovered using only Marvel{} energy levels, while 98.2% is still recovered at 5000 K.
قيم البحث
اقرأ أيضاً
Zirconium oxide(ZrO) is an important astrophysical molecule that defines the S-star classification class for cool giant stars. Accurate, empirical rovibronic energy levels, with associated labels and uncertainties, are reported for 9 low-lying electr
onic states of the diatomic 90Zr16O molecule. These 8088 empirical energy levels are determined using the Marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm with 23 317 input assigned transition frequencies, 22 549 of which were validated. A temperature-dependent partition function is presented alongside updated spectroscopic constants for the 9 low-lying electronic states.
The fractal properties of the total potential energy V as a function of time t are studied for a number of systems, including realistic models of proteins (PPT, BPTI and myoglobin). The fractal dimension of V(t), characterized by the exponent gamma,
is almost independent of temperature and increases with time, more slowly the larger the protein. Perhaps the most striking observation of this study is the apparent universality of the fractal dimension, which depends only weakly on the type of molecular system. We explain this behavior by assuming that fractality is caused by a self-generated dynamical noise, a consequence of intermode coupling due to anharmonicity. Global topological features of the potential energy landscape are found to have little effect on the observed fractal behavior.
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a gradient of densi
ty is zero. As the gradient increases, the energy is diminished by a gradient suppressing factor, designed to attenuate the energy from its maximum value similar to the shape of a bell curve. Based on this behavior, we constructed a very simple mathematical formula that predicted the correlation energy of atoms and molecules. Combined with our proposed exchange energy functional, we calculated the correlation energies, the total energies, and the ionization energies of test atoms and molecules; and despite the unique simplicities, the functionals accuracies are in the top tier performance, competitive to the B3LYP, BLYP, PBE, TPSS, and M11. Therefore, we propose that, as guided by the simplicities and supported by the accuracies, the correlation energy is the energy that locally tends to drive the system toward the uniform electron gas.
We describe an experimental technique to measure the chemical potential, $mu$, in atomically thin layered materials with high sensitivity and in the static limit. We apply the technique to a high quality graphene monolayer to map out the evolution of
$mu$ with carrier density throughout the N=0 and N=1 Landau levels at high magnetic field. By integrating $mu$ over filling factor, $ u$, we obtain the ground state energy per particle, which can be directly compared with numerical calculations. In the N=0 Landau level, our data show exceptional agreement with numerical calculations over the whole Landau level without adjustable parameters, as long as the screening of the Coulomb interaction by the filled Landau levels is accounted for. In the N=1 Landau level, comparison between experimental and numerical data reveals the importance of valley anisotropic interactions and the presence of valley-textured electron solids near odd filling.
The experimental characterization of scattering resonances in low energy collisions has proven to be a stringent test for quantum chemistry calculations. Previous measurements on the NO-H$_2$ system at energies down to $10$ cm$^{-1}$ challenged the m
ost sophisticated calculations of potential energy surfaces available. In this report, we continue these investigations by measuring the scattering behavior of the NO-H$_2$ system in the previously unexplored $0.4 - 10$ cm$^{-1}$ region for the parity changing de-excitation channel of NO. We study state-specific inelastic collisions with both textit{para}- and textit{ortho}-H$_2$ in a crossed molecular beam experiment involving Stark deceleration and velocity map imaging. We are able to resolve resonance features in the measured integral and differential cross sections. Results are compared to predictions from two previously available potential energy surfaces and we are able to clearly discriminate between the two potentials. We furthermore identify the partial wave contributions to these resonances, and investigate the nature of the differences between collisions with textit{para}- and textit{ortho}-H$_2$. Additionally, we tune the energy spreads in the experiment to our advantage to probe scattering behavior at energies beyond our mean experimental limit.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
