Results 11 to 20 of about 3,951,961 (299)

Molecular spectroscopic constants of O2(B3Σ−): The upper state of the Schumann-Runge bands

Journal of Molecular Spectroscopy, 1986
Abstract Spectroscopic constants of the B3Σu− state of O2 for 0 ≤ v′ ≤ 17 have been determined from the experimental data of K. Yoshino, D. E. Freeman, and W. H. Parkinson [J. Phys. Chem. Ref. Data 13, 207–227 (1984)] on the high-resolution absorption spectrum of the Schumann-Runge bands.
Cheung, ASC, Parkinson, WH, Yoshino, K, Freeman, DE   +3 more
openaire   +4 more sources

Higher order molecular spectroscopic constants and dipole moment derivatives for diatomic alkali halides

Canadian Journal of Physics, 1982
Higher order molecular spectroscopic constants γe and βe are calculated for diatomic alkali halide molecules using new polarizabilities derived recently from the Seitz–Ruffa (SR) energy level analysis. The results for 20 alkali halide diatomic molecules are obtained using the Rittner potential and three forms of repulsion, viz.
J. Shanker, H. B. Agrawal
openaire   +2 more sources

Spectroscopic parameters and molecular constants of 75As32S+ and 75As34S+

Acta Physica Sinica, 2015
The ground state X3Σ- and low-lying excited electronic state A1Π of AsS+ ion are investigated employing the full valence complete active space self-consistent field method combined with the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach.
null Wang Jie-Min, null Wang Xi-Juan, null Tao Ya-Ping   +2 more
openaire   +1 more source

Spectroscopic parameters and molecular constants of CSe(X1Σ+) radical

Acta Physica Sinica, 2011
The spectroscopic and molecular properties of CSe(X1Σ+) radical are investigated using the complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach.
null Sun Jin-Feng, null Zhu Zun, null Liu Hui, null Shi De-Heng   +3 more
openaire   +1 more source

Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation

Acta Physica Sinica, 2012
The potential energy curve (PEC) of b4Σ- electronic state of the SO+ cation is calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q) for internuclear separations from 0.103 to 1.083 nm. The basis set used is a correlation- consistent aug-cc-pV5Z basis set.
null Xing Wei, null Liu Hui, null Shi De-Heng, null Sun Jin-Feng, null Zhu Zun-Lüe   +4 more
openaire   +1 more source

The Diatomic Molecular Spectroscopy Database: Data-science Driven Applications [PDF]

, 2021
Spectroscopic constants of molecules characterize the unique fingerprints of molecules and atoms. In particular, for diatomic molecules, spectroscopic constants encapsulate essential information about different applications in atomic, molecular, and ...
Liu, Xiangyue
core   +1 more source

Interaction of Conazole Pesticides Epoxiconazole and Prothioconazole with Human and Bovine Serum Albumin Studied Using Spectroscopic Methods and Molecular Modeling

, 2021
The interactions of epoxiconazole and prothioconazole with human serum albumin and bovine serum albumin were investigated using spectroscopic methods complemented with molecular modeling.
Jozef Uličný, Valéria Verebová, Jana Staničová, Samuel Havadej, Beáta Holečková, Katarína Golianová   +5 more
core   +1 more source

Spectroscopic constants from atomic properties: a machine learning approach [PDF]

, 2023
We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression to identify ...
Ibrahim, Mahmoud A. E., Pérez-Ríos, J., LiU, X.   +2 more
core   +1 more source

An Intruder-Free Fock Space Coupled-Cluster Study of the Potential Energy Curves of LiMg⁺ within the (2,0) Sector

Molecules
The potential energy curves (PECs) and spectroscopic constants of the ground and excited states of a LiMg+ molecular cation were investigated. We obtained accurate results for the fifteen lowest-lying states of the LiMg+ cation using the Intermediate ...
Grzegorz Skrzyński, Monika Musial
doaj   +1 more source

Rotational Spectrum and Conformational Analysis of N-Methyl-2-Aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters

Frontiers in Chemistry, 2018
We describe an experimental and quantum chemical study for the accurate determination of the conformational space of small molecular systems governed by intramolecular non-covalent interactions.
Camilla Calabrese, Assimo Maris, Luca Evangelisti, Anna Piras, Valentina Parravicini, Sonia Melandri   +5 more
doaj   +1 more source