The analytical potential energy functions, spectroscopic parameters and ro-vibrational spectra of SH+ molecule

2012 ◽  
Vol 979 ◽  
pp. 44-48 ◽  
Author(s):  
Xin-Yan Liu ◽  
Chuan-Lu Yang ◽  
Mei-Shan Wang ◽  
Xiao-Guang Ma ◽  
Wen-Wang Liu
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
Energy Functions ◽  
Spectroscopic Parameters ◽  
Potential Energy Functions ◽  
Analytical Potential

Vibrational spectra and analytical potential energy functions of some electronic states of Na2

2017 ◽  
Vol 95 (3) ◽  
pp. 253-261
Author(s):  
Qunchao Fan ◽  
Zhixiang Fan ◽  
Weiguo Sun ◽  
Yi Zhang ◽  
Jia Fu
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
Electronic States ◽  
Potential Energy Function ◽  
Spectroscopic Constants ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Analytical Potential ◽  
Consistent Method ◽  
Vibrational Energies

The improved variational algebraic energy consistent method (VAECM) is suggested to study the vibrational spectra and analytical potential energy functions of six excited electronic states [Formula: see text], 21Δg, (5d)1Δg, (6d)1Δg, (7d)1Δg, and (8d)1Δg of Na2. The full vibrational energies, the vibrational spectroscopic constants, the force constants fn, and the expansion coefficients an of the potential are tabulated. The VAECM analytical potential energy function with adjustable parameter λ for each electronic state is determined. The full vibrational energies of each of these electronic states correctly converge to its dissociation energy and have no artificial barrier in all the calculation ranges. The VAECM analytical potentials excellently agree with the Rydberg–Klein–Rees potentials.

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

2018 ◽  
Author(s):  
Marc Riera ◽  
Sandra E. Brown ◽  
Francesco Paesani
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
Molecular Mechanisms ◽  
Quantum Effects ◽  
Many Body ◽  
Ion Hydration ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Nuclear Quantum Effects ◽  
Isomeric Equilibria

<div> <div> <div> <p>A quantitative characterization of the molecular mechanisms that regulate ion solvation is key to the microscopic understanding of fundamental processes taking place in aqueous environments, with major implications for different fields, from atmospheric chemistry to materials research and biochemistry. This study presents a systematic analysis of isomeric equilibria for small M<sup>+</sup>(H<sub>2</sub>O)<sub>n</sub> clusters, with M = Li, Na, K, Rb, and Cs, from 0 K to 200 K. To determine the relative stability of different isomers of each M<sup>+</sup>(H<sub>2</sub>O)<sub>n </sub>cluster as a function of temperature, replica exchange simulations are carried out at both classical and quantum levels with the recently developed many-body MB-nrg potential energy functions, which have been shown to exhibit chemical accuracy. Anharmonic vibrational spectra are then calculated within the local monomer approximation and found to be in agreement with the available experimental data, providing further support for the accuracy of the MB-nrg potential energy functions. The present analysis indicates that nuclear quantum effects become increasingly im- portant for larger M<sup>+</sup>(H<sub>2</sub>O)<sub>n </sub>clusters containing the heavier alkali metal ions, which is explained in terms of competing ion-water and water-water interactions along with the interplay between energetic and entropic effects. Directly connecting experimental measurements with molecular properties calculated at the quantum mechanical level, this study represents a further step toward the development of a consistent picture of ion hydration from the gas to the condensed phase. </p> </div> </div> </div>

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

2018 ◽  
Author(s):  
Marc Riera ◽  
Sandra E. Brown ◽  
Francesco Paesani
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
Molecular Mechanisms ◽  
Quantum Effects ◽  
Many Body ◽  
Ion Hydration ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Nuclear Quantum Effects ◽  
Isomeric Equilibria

<div> <div> <div> <p>A quantitative characterization of the molecular mechanisms that regulate ion solvation is key to the microscopic understanding of fundamental processes taking place in aqueous environments, with major implications for different fields, from atmospheric chemistry to materials research and biochemistry. This study presents a systematic analysis of isomeric equilibria for small M<sup>+</sup>(H<sub>2</sub>O)<sub>n</sub> clusters, with M = Li, Na, K, Rb, and Cs, from 0 K to 200 K. To determine the relative stability of different isomers of each M<sup>+</sup>(H<sub>2</sub>O)<sub>n </sub>cluster as a function of temperature, replica exchange simulations are carried out at both classical and quantum levels with the recently developed many-body MB-nrg potential energy functions, which have been shown to exhibit chemical accuracy. Anharmonic vibrational spectra are then calculated within the local monomer approximation and found to be in agreement with the available experimental data, providing further support for the accuracy of the MB-nrg potential energy functions. The present analysis indicates that nuclear quantum effects become increasingly im- portant for larger M<sup>+</sup>(H<sub>2</sub>O)<sub>n </sub>clusters containing the heavier alkali metal ions, which is explained in terms of competing ion-water and water-water interactions along with the interplay between energetic and entropic effects. Directly connecting experimental measurements with molecular properties calculated at the quantum mechanical level, this study represents a further step toward the development of a consistent picture of ion hydration from the gas to the condensed phase. </p> </div> </div> </div>

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