Article
Biochemistry & Molecular Biology
Jean Tabet, Fadia Taher, Ziad Adem
Summary: The lowest-lying electronic states of the (HfS)-Hf-180-S-32 molecule have been described using theoretical ab initio methods, predicting 22 electronic states and exploring previously unobserved states. Potential energy curves have been constructed, spectroscopic constants calculated, and agreement with experimental results observed.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Spectroscopy
Lokman Awad, Ghina Chamieh, Mahmoud Korek, Nayla El-Kork
Summary: This study investigates the low-lying electronic states and related properties of YP molecule and its ions using computational methods, and provides some spectroscopic and rovibrational constants. These results fill the gap in the literature on these molecules.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Multidisciplinary
Xiangyue Liu, Gerard Meijer, Jesus Perez-Rios
Summary: The research shows that the spectroscopic constants of diatomic molecules are related to the group and period of the constituent atoms, regardless of the nature of the bond. By considering the group and period of the atoms, the spectroscopic constants can be predicted with an accuracy of less than 5%. Additional atomic properties are needed for predicting the constants for the A-excited electronic state, leading to an accuracy of less than 11%.
Article
Chemistry, Physical
Yuki Nojima, Shoichi Yamaguchi
Summary: In this study, the presence of weakly hydrogen-bonded water molecules buried in the hydrophobic moiety of charged lipids at aqueous interfaces was confirmed using heterodyne-detected sum frequency generation (HD-SFG) spectra. The chi((3)) contribution was successfully subtracted from the observable, allowing the reconfirmation of the weakly hydrogen-bonded water molecules in the hydrophobic moiety.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Multidisciplinary
Wissem Zrafi, Ladjimi Hela, Hamid Berriche
Summary: Alkaline-earth and alkali-metal mixtures are commonly used in laser cooling for their perfect electronic structure. This study determines the potential-energy curves and spectroscopic parameters of molecular-ion systems composed of alkaline-earth ions and Francium alkali-metal atoms, and investigates their transition rates, lifetime and vibrational properties. The results provide valuable insights for experimentalists in the formation, spectroscopy, and photoassociation of cold ion-atom mixtures.
Article
Chemistry, Physical
Hiroyuki Nakashima, Hiroshi Nakatsuji
Summary: This study used the free complement local Schrodinger equation theory with the direct local sampling scheme to calculate the potential energy curves (PECs) and spectroscopic data of the low-lying states of a CH+ molecule. The calculated PECs agreed well with experimental and theoretical references. The analysis of wave functions revealed the important roles of covalent configurations in bond formation and the dominant covalent character in ion dissociation.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Physics, Multidisciplinary
Xing Wei, Li Sheng-Zhou, Sun Jin-Feng, Li Wen-Tao, Zhu Zun-Lue, Liu Feng
Summary: In this study, the potential energy curves and transition dipole moments of various electronic states of BH molecule were calculated using the icMRCI method. The obtained spectral and transition data are in good agreement with existing theoretical and experimental data. The results show that a specific transition has large Einstein A-coefficient and oscillator strength, and certain excited states have short spontaneous radiation lifetimes. Based on these findings, a laser cooling scheme for BH molecules is proposed.
ACTA PHYSICA SINICA
(2022)
Article
Chemistry, Physical
Lulu Li, Jianlei Xue, Di Liu, Yang Chen, Yichen Wang, Ri Ma, Bing Yan
Summary: By using CCSD(T) and EOM-CCSD methods with pseudopotentials and basis sets, the potential energy curves (PECs) for the ground state and excited states of Cd-RG molecular systems have been obtained. The spectroscopic constants, excitation energies, and transition moments have also been studied. Additionally, vibrational transitions, rotational constants, Franck-Condon factors, and oscillator strengths of Cd-RG have been acquired.
Article
Chemistry, Physical
C. Mbiba Touedebe, C. Nkem, L. C. Owono Owono
Summary: By combining the MRCI-SD(T) method with the cc-pV6Z basis set, we are able to determine the potential energy curves of the CH+ molecular cation and calculate accurate spectroscopic constants. These results show good agreement with experimental and theoretical values, demonstrating the effectiveness of this method.
Article
Materials Science, Multidisciplinary
A. A. El -Barbary
Summary: The infrared spectroscopies and vibrational modes of ten heterohedral metallofullerenes C19M were theoretically simulated using density functional theory (DFT) method. The results showed that the obtained IR spectra bands could be classified into three broad spectral regions characterizing transition metal (M), bending modes of C-C bonds, and stretching modes of C-C bonds. The intensity of IR peaks at the first spectral region 200-400 cm-1 exhibited a direct linear relationship with the dipole moments. Moreover, the IR spectroscopy was found to depend on the type of transition metals, making it useful for the identification of doping elements in metallofullerenes C19M. Finally, the calculated IR spectra could be used to link and explain unidentified infrared bands to the interstellar spectral data.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Chedli Ghanmi, Hamid Berriche
Summary: This paper presents an extensive ab initio investigation of the electronic properties and elastic collisions of charged diatomic systems FrLi+ and FrNa+. The study provides valuable information about the electronic structures, spectroscopic parameters, transition properties, and collision data of these systems, and compares the findings with data from comparable systems.
Article
Spectroscopy
Lulu Li, Jianlei Xue, Yong Liu, Bing Yan
Summary: Computations were carried out on the potential energy curves (PECs) of Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecule using various methods, and spectroscopic constants and transition properties were calculated. The results were compared with experimental and theoretical works, showing reasonable agreement. This study provides valuable insights into the electronic structure and spectroscopy of Zn-RG van der Waals molecules.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Optics
M. A. Anton, I Gonzalo, F. Carreno
Summary: Entanglement generation and control of two spatially separated asymmetric quantum dots with broken inversion symmetry mediated by a photonic cavity are studied. The quantum dots are driven by a bichromatic laser and coupled by a low frequency field due to their large permanent dipole moments. It is found that steady-state entanglement can be controlled by adjusting the amplitude and frequency of the low frequency field.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2021)
Article
Chemistry, Physical
Shashikant Walki, G. H. Malimath, K. M. Mahadevan, Soniya Naik, Suraj M. Sutar, Hemantkumar Savanur, Lohit Naik
Summary: A facile method for synthesizing a library of 3,3'-Carbonyl biscoumarin derivatives via one-pot chemical reaction was reported, with the synthesized fluorescent dyes being purified and characterized. The study investigated the solvatochromic behavior and dipole moments of the fluorescent dyes in different solvents, showing a redshift in absorption spectra with increased solvent polarity. Results indicated the potential application of these fluorescent dyes as probes and in the construction of dye-sensitized solar cells.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Physics, Multidisciplinary
Xing Wei, Li Sheng-Zhou, Sun Jin-Feng, Cao Xu, Zhu Zun-Lue, Li Wen-Tao, Li Yue-Yi, Bai Chun-Xu
Summary: The study calculated the potential energy curves of AlH molecule by correcting various errors, and obtained spectral and transition data in good agreement with experimental measurements.
ACTA PHYSICA SINICA
(2023)
Article
Physics, Multidisciplinary
Chedli Ghanmi, Mefteh Bouhalleb, Sameh Saidi, Hamid Berriche
CANADIAN JOURNAL OF PHYSICS
(2015)
Article
Chemistry, Physical
Samah Saidi, Hamid Berriche, Nadine Halberstadt
JOURNAL OF PHYSICAL CHEMISTRY A
(2015)
Article
Physics, Multidisciplinary
Chedli Ghanmi, Mohamed Farjallah, Hamid Berriche, Abdullah G. Al-Sehemi
CANADIAN JOURNAL OF PHYSICS
(2016)
Article
Physics, Multidisciplinary
Sana Belayouni, Chedli Ghanmi, Hamid Berriche
CANADIAN JOURNAL OF PHYSICS
(2016)
Article
Optics
Arpita Rakshit, Chedli Ghanmi, Hamid Berriche, Bimalendu Deb
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2016)
Article
Chemistry, Physical
Ibtissem Jendoubi, Chedli Ghanmi, Hamid Berriche
THEORETICAL CHEMISTRY ACCOUNTS
(2016)
Article
Optics
C. Ghanmi, M. Farjallah, H. Berriche
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2017)
Article
Chemistry, Inorganic & Nuclear
M. Al-Ahmari, S. Saidi, J. Dhiflaoui, F. Hassen, Hamid Berriche
JOURNAL OF CLUSTER SCIENCE
(2015)
Article
Chemistry, Physical
N. Mabrouk, H. Berriche
JOURNAL OF PHYSICAL CHEMISTRY A
(2014)
Article
Instruments & Instrumentation
Mustapha Said Herbane, Hamid Berriche, Alaa Abd El-Hady, Ghadah Al Shahrani, Gilles Ban, Xavier Flechard, Etienne Lienard
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT
(2014)
Article
Chemistry, Physical
Chedli Ghanmi, Mohamed Farjallah, Razan Alshamrani, Hamid Berriche
Summary: In this theoretical study, electronic potential energy curves, spectroscopic parameters, vibrational energy levels, and transition dipole moments for the diatomic dications BeRb2+, BeCs2+, and SrRb2+ were investigated using an ab initio approach. The results showed the repulsive and metastable states for different sigma(+) states, with interesting avoided crossings observed between them. Comparison with similar systems was made, and transition dipole moments from ground state to excited states were computed and presented, providing guidelines for further research.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Proceedings Paper
Physics, Multidisciplinary
C. Ghanmi, H. J. Al Qarni, O. Al-Hagan, H. Berriche
SIXTH SAUDI INTERNATIONAL MEETING ON FRONTIERS OF PHYSICS 2018 (SIMFP2018)
(2018)
Proceedings Paper
Physics, Multidisciplinary
Chedli Ghanmi, Razan Alshamrani, Mohamed Farjallah, Hamid Berriche
SIXTH SAUDI INTERNATIONAL MEETING ON FRONTIERS OF PHYSICS 2018 (SIMFP2018)
(2018)