Results 21 to 30 of about 403,627 (266)

Potential Energy Curves of Hydrogen Fluoride [PDF]

The Journal of Chemical Physics, 1960
Potential energy curves for the X 1Σ+ and V 1Σ+ states of HF and DF have been calculated by the Rydberg-Klein-Rees method. The results calculated from the different sets of data for HF and DF are found to be in very good agreement. The theoretical results of Karo are compared to the experimental results obtained here.
Robert J. Fallon, Joseph T. Vanderslice, Edward A. Mason   +2 more
openaire   +1 more source

Theoretical study with dipole moment calculation of new electronic states of the molecule BF

Nanotechnology Reviews, 2016
The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference ...
Al Shawa Sally, El-Kork Nayla, Younes Ghassan, Korek Mahmoud   +3 more
doaj   +1 more source

Studies of mutual neutralization in collisions involving Mg+/H−, Na+/H−, Li+/H− and Li+/Cl−

Heliyon, 2022
The Landau-Zener model is used to systematically compute mutual neutralization cross sections for collisions between Mg+/H−, Na+/H−, Li+/H− and Li+/Cl−.
Sifiso M. Nkambule, Oscar N. Mabuza
doaj   +1 more source

Application of Computer-Aided Precious Metal Materials in Electrochemistry of Ceramic Jewelry Design

Journal of Chemistry, 2022
In order to solve the electrochemical application of precious metal materials in ceramic jewelry design, a computer-aided design method of precious metal materials in ceramic jewelry was proposed.
Jing Li
doaj   +1 more source

Theoretical Calculation of Ca^q+ (q = 0, 1, 2) Interacting with a Krypton Atom: Electronic Structure and Vibrational Spectra Association

Atoms
The potential energy curves and spectroscopic constants of the ground and several low-lying excited states of the Caq+-Kr (q = 0, 1, 2) van der Waals complexes were investigated using one- and two-electron pseudopotential approaches.
Wissem Zrafi, Mohamed Bejaoui, Hela Ladjimi, Jamila Dhiflaoui, Hamid Berriche   +4 more
doaj   +1 more source

Theoretical spectroscopic studies of potential energy curves and Fortran parabola for beryllium oxide molecule

Iraqi Journal of Physics, 2019
    Theoretical spectroscopic  studies of  beryllium oxide has been  carried out, potential energy curves for ground states X1Σ+ and exited states A1Π , B1Σ+ by using two functions Morse and  and Varshni compared with experimental results.
Marwa Waleed Mahmod
doaj   +1 more source

Vibronic interactions in trilobite and butterfly Rydberg molecules

Physical Review Research, 2023
Ultralong-range Rydberg molecules provide an exciting testbed for molecular physics at exaggerated scales. In the so-called trilobite and butterfly Rydberg molecules, the Born-Oppenheimer approximation can fail due to strong nonadiabatic couplings ...
Frederic Hummel, Peter Schmelcher, Matthew T. Eiles   +2 more
doaj   +1 more source

Phase Angle as an Early Functional Biomarker of Cancer‐Related Fatigue in Pediatric Oncology: A Prospective Longitudinal Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Pediatric cancer remains a leading cause of morbidity and mortality worldwide, particularly in low‐and middle‐income countries. Cancer treatment may impair nutritional status, alter body composition, and exacerbate cancer‐related fatigue (CRF).
Luís Carlos Lopes‐Junior, Luiz Claudio Barreto Silva Neto, Fabiano Kenji Haraguchi, Letícia Batista de Azevedo, Marcelo Brenner Nascimento Carlini, Raphael Manhães Pessanha, Mariana Rabello Laignier, Wesley Rocha Grippa, Tania Mara Lopes Bitti Bortolini, Gláucia Zouain‐Figueiredo, Regina Aparecida Garcia de Lima, Liliana Vasquez   +11 more
wiley   +1 more source

Molecular structure of imidazoline inhibitor and quantum chemical analysis of corrosion inhibition performance of Zn atom [PDF]

E3S Web of Conferences, 2020
The adsorption potential energy curves of imidazoline compounds and Zn atom were calculated by quantum chemistry method.The adsorption energy, imidazoline ring, the coordination bond length between nitrogen atom and Zn atom, the double atom interaction ...
Chen Min, Cheng Yushan, Xu Huiwu, Wu Jinying, Xue Mian, Zhang Xiaoguang   +5 more
doaj   +1 more source

Comparative Evaluation of Hemodiafiltration, Hemoperfusion, and Standard Hemodialysis on Efficacy, Inflammatory Control, Dialysis Adequacy, and Safety in End‐Stage Renal Disease: A Prospective Observational Study

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Chronic micro‐inflammation in patients with end‐stage renal disease (ESRD) is a significant driver of cardiovascular complications and diminished quality of life. While standard hemodialysis (SHD) effectively manages small‐molecule clearance, its ability to remove medium‐to‐large uremic toxins—the primary catalysts of systemic ...
Hongwei Zuo, Weisi Dai, Jie Mao, Mei Ye, Xingshan Lu, Xiaocui Zhang   +5 more
wiley   +1 more source