Results 31 to 40 of about 46,586 (311)

Normal coordinate analysis and spectroscopic constants of formic acid and its isotopes [PDF]

, 1984
A normal coordinate analysis has been performed for the molecule formic acid and its isotopes. The force constants have been computed assuming the GVFF.
Natarajan, A., P. Kolandaivel, Kolandaivel, P., A. Natarajan   +3 more
core   +1 more source

Excited dipole bound electronic states of potassium iodide anions: A theoretical perspective

AIP Advances, 2023
The information about electronic excited states of molecular anions is of pivotal importance for understanding electron attachment/detachment processes. Here, we present a high-level theoretical study on electronic states of potassium iodide anions (KI−).
Yi Lian, Lidan Xiao, Lulu Li, Lili Bian, Haifeng Xu, Bing Yan   +5 more
doaj   +1 more source

Anharmonic Vibrational Frequencies and Spectroscopic Constants for the Detection of Ethynol in Space

Frontiers in Astronomy and Space Sciences, 2021
The ethynol (HCCOH) molecule has recently been shown to be present in simulated astrochemical ices possibly linking it to molecular building blocks for interstellar complex organic molecules like amino acids.
Jax D. Dallas, Brent R. Westbrook, Ryan C. Fortenberry   +2 more
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

On the electron affinity of SiN and spectroscopic constants of SiN−

The Journal of Chemical Physics, 2005
Accurate spectroscopic constants and energetics were calculated for the two lowest-lying states of SiN and SiN− employing the coupled cluster methodology and very large basis sets (up to doubly augmented sextuple-ζ quality) accounting also for core∕valence correlation, one-electron Douglas-Kroll-Hess relativistic effects, and atomic spin-orbit ...
Kerkines, I.S.K., Mavridis, A.
openaire   +3 more sources

AB INITIOSTUDY OF SPECTROSCOPIC CONSTANTS AND ANHARMONIC FORCE FIELD OFAsH₂RADICAL [PDF]

, 2011
The equilibrium structure, spectroscopic constants and anharmonic force field of AsH2have been investigated at B3LYP, B3PW91 and MP2 methods employing the basis sets of cc-pVNZ and aug-cc-pVNZ (N ∈ { T , Q }), respectively.
MEISHAN WANG, ZILIANG ZHU, CHUANLU YANG, YUTING SUN, YURONG GUO   +4 more
core   +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

Avoiding Bias in Measurements of Fundamental Constants from High Resolution Quasar Spectra

Universe, 2022
Recent advances in spectroscopic instrumentation and calibration methods dramatically improve the quality of quasar spectra. Supercomputer calculations show that, at high spectral resolution, procedures used in some previous analyses of spacetime ...
John K. Webb, Chung-Chi Lee, Dinko Milaković   +2 more
doaj   +1 more source

Optical constants of MgxZn1-xO [PDF]

Optical constants of Mg(x)Zn(1-x)O films are measured by spectroscopic ellipsometry (M-2000U, J.A. Woollam Co.), where the Mg(x)Zn(1-x)O films are grown on Zn-polar ZnO (0001) substrates by molecular beam epitaxy. Ellipsometric parameters are measured at
Yusuke Kozuka
core   +1 more source

Direct Force Constants for Spectroscopic Analysis from Quantum Mechanical Information: SmartField Force Field [PDF]

, 2022
The classical modelling of organic molecules is based on force fields of commercial standard libraries, which might be limited and can be potentially inaccurate for compounds outside the data set.
emanuele, falbo
core   +1 more source