Results 21 to 30 of about 3,736,159 (294)

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

Spectroscopic properties and molecular constants of the ground and excited states of SF molecule

Acta Physica Sinica, 2013
The potential energy curves (PEC) for the ground state (X2∏) and three excited states (4∑-, 2∑-, 2Δ) of SF molecule are computed using the multireference configuration interaction method and the basis sets aug-cc-pV6Z where the Davidson correction is considered as an approximation to full CI.
null Zhu Zun-Lüe, null Lang Jian-Hua, null Qiao Hao   +2 more
openaire   +1 more source

Spectroscopic Characterization of Diazophosphane—A Candidate for Astrophysical Observations

The Astrophysical Journal, 2023
Quite recently, diazophosphane, HP−N≡N, was synthesized for the first time. This was accomplished by a reaction of PH _3 with N _2 under UV irradiation at 193 nm.
Martin Tschöpe, Guntram Rauhut
doaj   +1 more source

Computational and Spectroscopic Investigation of Diaminomethane Formation: The Simplest Geminal Diamine of Astrochemical Interest

Atoms
A high-level ab initio characterization and formation of diaminomethane (DAM), the simplest geminal diamine, is presented to support its spectroscopic detection and astrochemical relevance in the interstellar medium.
Pravi Mishra, Parmanand Pandey, Rachana Singh, Manisha Yadav, Shivani, Aftab Ahamad, Alka Misra, Amritanshu Shukla, Poonam Tandon   +8 more
doaj   +1 more source

Study on spectroscopic parameters and molecular constants of CS+(X2Σ+) and CS+(A2Π) by MRCI

Acta Physica Sinica, 2011
The potential energy curves (PECs) of CS+(X2Σ+) and CS+(A2Π) have been investigated using the full valence complete active space self-consistent field (CASSCF) method through the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach over the internuclear separation range from 0.05 to 0.60 nm.
null Liu Hui, null Xing Wei, null Shi De-Heng, null Zhu Zun-Lue, null Sun Jin-Feng   +4 more
openaire   +1 more source

Synthesis and characterization of violurate-based Mn(II) and Cu(II) complexes nano-crystallites as DNA-binders and therapeutics agents against SARS-CoV-2 virus

Journal of Saudi Chemical Society, 2022
Synthesis and structural characterization of nano crystallites of bis-violurate-based manganese(II) and copper(II) chelates is the subject of the present study.
Sami A. Al-Harbi
doaj   +1 more source

Spectroscopic Studies of Molecular Constants in some Polyatomic Molecules

Zeitschrift für Naturforschung A, 1966
Force constants have been evaluated by the WILSON group theoretical method for various ij3 molecules possessing a planar trigonal symmetry. Mean-square amplitude quantities and mean amplitudes of vibration for the bonded as well as nonbonded atom pairs have been computed at the temperatures T=0 and T=298 °K for C3 , Si3 , and XeF2 by the CYVIN method ...
openaire   +1 more source

Biophysical approaches for studying viral entry

FEBS Letters, EarlyView.
Viruses infect all living organisms and have been responsible for major epidemics and pandemics. Their ongoing evolutionary battle with host defenses creates a constant need for improved tools to study viral behavior. Advancing methods to probe viral attachment, fusion, and genome release deepen our understanding of how infections begin and support the
Inbar Yosibash, Raya Sorkin
wiley   +1 more source

Accurate ab initio calculation of molecular constants

, 1998
Molecular constants have been computed for the ground states (2) Pi of (OH)-O-17 and (1) Sigma of (AgH+)-Ag-107. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic ...
Kotochigova, S; Tupitsyn, I
core   +1 more source