Keywords: منحنی های انرژی بالقوه; Isotope effect; Absolute vibrational numbering; Potential energy curves;
مقالات ISI منحنی های انرژی بالقوه (ترجمه نشده)
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Configuration interaction study on the low-lying electronic states of strontium hydride cation including spin-orbit coupling
Keywords: منحنی های انرژی بالقوه; SrH+; Â icMRCIÂ +Â Q; Potential energy curves; Spin-orbit coupling; Transition dipole moments;
Keywords: منحنی های انرژی بالقوه; ClO; ClO+; ClO−; Equilibrium geometrical parameters; Potential energy curves; Spectroscopic constants; Vibrational energy levels
Keywords: منحنی های انرژی بالقوه; Diatomic molecules; Potential energy curves; Dunham parameters; Uncertainties;
Keywords: منحنی های انرژی بالقوه; Tellurium monoxide; Configuration interaction; RECP; Spin-orbit coupling; Potential energy curves; Electronic states;
Keywords: منحنی های انرژی بالقوه; Potential energy curves; Twisted intramolecular charge transfer; Relaxation dynamics; Fluorescence spectrum; Molecular orbits; Fluorene
Keywords: منحنی های انرژی بالقوه; Tellurium selenide; Configuration interaction; Relativistic effective core potentials; Spin–orbit coupling; Potential energy curves; Electronic states
Keywords: منحنی های انرژی بالقوه; Excited-state intramolecular proton transfer; Intramolecular hydrogen bond; Dynamics simulations; Chemical activity; Potential energy curves;
Theoretical study of electronic properties and isotope effects in the UV absorption spectrum of disulfur
Keywords: منحنی های انرژی بالقوه; Potential energy curves; Absorption cross-section; Photodissociation; Isotope effects;
Electronic structure with the calculation of the rovibrational, and dipole moments of the electronic states of the NaBr and KBr molecules
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Franck-Condon factor; Rovibrational calculation;
Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone
Keywords: منحنی های انرژی بالقوه; Hydrogen bonds; ESIPT; Configuration twisting; Potential energy curves; Fluorescence;
Solvent effects on excited state intramolecular proton transfer mechanism in 4-(N,N-dimethylamino)-3-hydroxyflavone
Keywords: منحنی های انرژی بالقوه; Intramolecular proton transfer; Hydrogen bond; Frontier molecular orbitals; Potential energy curves;
Transition moments, radiative transition probabilities, and radiative lifetimes for the band systems A 2Π-X 2Σ+, B 2Σ+-X 2Σ+, and A 2Π-A´ 2Πof scandium monosulfide, ScS
Keywords: منحنی های انرژی بالقوه; Scandium monosulfide; ScS; Electronic states; CASSCF/MRCI method; Potential energy curves; Transition moments; Einstein Avâ²vâ²â² coefficients; Radiative lifetimes;
Comparing the substituent effects about ESIPT process for HBO derivatives
Keywords: منحنی های انرژی بالقوه; Charge transfer; IR vibrational spectra; Electron donating/withdrawing group; Potential energy curves;
Spectroscopic study of the C(3)1Σ+ â¯â⯠X1Σ+ and c(2)3Σ+ â¯â⯠X1Σ+ transitions in KCs molecule
Keywords: منحنی های انرژی بالقوه; Laser spectroscopy; Alkali dimers; Electronic states; Potential energy curves; 31.50.Df; 33.20.Kf; 33.20.Vq; 42.62.Fi;
Accurate ab initio calculations of spectroscopic constants and properties of BeLi+
Keywords: منحنی های انرژی بالقوه; Spectroscopic constants; Molecular properties; Potential energy curves; Dipole moment-; Quadrupole moment- and dipole polarizability curves; Transition dipole moment curves; Vibrational spectroscopy; Lifetime; BeLi+;
Electronic structure of the BaO molecule with dipole moments and ro-vibrational calculations
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Einstein coefficients;
Theoretical electronic structure of the molecules SrX (Xâ¯=â¯Li, Na, K) toward laser cooling study
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments, Franck-Condon factor, and rovibrational calculation;
Exploring excited state hydrogen bonding interactions and proton transfer mechanism for 2,2â²-(thiazolo[5,4-d]thiazole-2,5-diyl)bis(4-tert-butylphenol)
Keywords: منحنی های انرژی بالقوه; Intramolecular hydrogen bond; Proton transfer; Infrared spectra; Frontier molecular orbital; Potential energy curves;
Effects of the cyano substitution at different positions on the ESIPT properties of alizarin: A DFT/TD-DFT investigation
Keywords: منحنی های انرژی بالقوه; Alizarin; Cyano substitution; ESIPT; Potential energy curves; Density functional theory;
Quasirelativistic potential energy curves and transition dipole moments of NaRb
Keywords: منحنی های انرژی بالقوه; Potential energy curves; Spin-orbit effect; MRCI; Spectroscopic parameters; Transition dipole moment functions;
Experimental and theoretical study of the B(2)2Σ+â X(1)2Σ+ system in the KSr molecule
Keywords: منحنی های انرژی بالقوه; Thermoluminescence spectroscopy; Alkaline-earth molecules; Electronic states; Potential energy curves; ab initio calculations,;
Theoretical study of excited-state proton transfer of 2,7-diazaindole·(H2O)2 cluster via hydrogen bonding dynamics
Keywords: منحنی های انرژی بالقوه; Excited state proton transfer; Hydrogen-bonding; Time-dependent density functional theory; Potential energy curves;
Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents
Keywords: منحنی های انرژی بالقوه; ESIPT; Solvent effect; IR vibrational spectra; MOs; Potential energy curves;
Theoretical study of electronic properties and isotope effects in the UV absorption spectrum of disulfur
Keywords: منحنی های انرژی بالقوه; Potential energy curves; Absorption cross-section; Photodissociation; Isotope effects;
Multireference configuration interaction study on the ground and excited electronic states of the AlO+ molecule
Keywords: منحنی های انرژی بالقوه; AlO+; MRCI-F12; Potential energy curves; Spectroscopic constant; Transition property;
Theoretical electronic structure of the NaBe molecule
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Franck-Condon factor; Rovibrational calculation;
Multi-reference perturbation theory study on the CsYb molecule including the spin-orbit coupling
Keywords: منحنی های انرژی بالقوه; Multi-reference perturbation theory calculations; CsYb molecule; Potential energy curves; Spin-orbit coupling; Vibrational states; Franck-Condon factors;
Ab initio multi-reference perturbation theory calculations of the ground and some excited electronic states of the RbYb molecule
Keywords: منحنی های انرژی بالقوه; Multi-reference perturbation theory calculations; RbYb molecule; Potential energy curves; Spin-orbit coupling; Vibrational states; Franck-Condon factors;
Explaining the excited state behavior of t-DMASIP-b sensor: A theoretical study
Keywords: منحنی های انرژی بالقوه; Hydrogen bond; Potential energy curves; IR spectra; Electronic spectra;
Electronic structure calculation of the MgAlk (Alk = K, Rb, Cs) molecules for laser cooling experiments
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Ro-vibrational calculation; Ionicity; Franck-Condon factor;
Electronic structure of the polar molecules XF (X: Be, Mg, Ca) with rovibrational and dipole moment calculations
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Rovibrational calculation;
Electronic structure with rovibrational and dipole moment calculation of the diatomic molecules AsBr and AsI
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Vibration-rotation calculation;
The investigation of excited state proton transfer mechanism in water-bridged 7-azaindole
Keywords: منحنی های انرژی بالقوه; Excited-state intermolecular proton transfer; Electronic spectra; Frontier molecular orbitals; Potential energy curves
Potential energy curve of the D(3)Î u1 state in rubidium dimer from spectroscopic measurements
Keywords: منحنی های انرژی بالقوه; Laser spectroscopy; Alkali dimers; Electronic states; Potential energy curves;
Excited state intramolecular proton transfer (ESIPT) of 6-amino-2-(2â²-hydroxyphenyl)benzoxazole in dichloromethane and methanol: A TD-DFT quantum chemical study
Keywords: منحنی های انرژی بالقوه; Time-dependent density functional theory; Excited-state intramolecular proton transfer; Frontier molecular orbitals; Hydrogen bond; Potential energy curves;
Detailed theoretical investigation of excited-state intramolecular proton transfer mechanism of a new chromophore II
Keywords: منحنی های انرژی بالقوه; Excited state intramolecular proton transfer; Electronic spectra; Frontier molecular orbitals; Potential energy curves
Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents
Keywords: منحنی های انرژی بالقوه; Hydrogen bonding; ESIPT; Frontier molecular orbitals; Electronic spectra; Potential energy curves
Accurate potential energy functions, non-adiabatic and spin–orbit couplings in the ZnH+ system
Keywords: منحنی های انرژی بالقوه; ZnH+; MRCI + Q; Potential energy curves; Spin–orbit coupling; Non-adiabatic coupling
Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule
Keywords: منحنی های انرژی بالقوه; Multi-reference perturbation theory calculations; KRb molecule; Potential energy curves; Vibrational states; Franck-Condon factors;
Extensive theoretical studies on the low-lying electronic states of BBr+
Keywords: منحنی های انرژی بالقوه; Spectroscopic parameters; Potential energy curves; Relativistic correction; Transition properties;
Ab initio MRCI + Q calculations on the low-lying excited states of the MgBr radical including spin–orbit coupling
Keywords: منحنی های انرژی بالقوه; MgBr; MRCI + Q; Potential energy curves; Spectroscopic constants; Spin–orbit coupling; Transition probability
Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule
Keywords: منحنی های انرژی بالقوه; Potential energy curves; Dipole moments; Transition dipole moments; Spectroscopic parameters; Analytic functions
These effects of spin-orbit coupling, core-valence correlation and scalar relativistic correction on spectroscopic calculations for PN+ cation
Keywords: منحنی های انرژی بالقوه; Potential energy curves; Spin-orbit coupling; Electronic transition; Spectroscopic parameters; Radiative lifetimes;
Electronic structure of the ZnCl molecule with rovibrational and ionicity studies of the ZnX (XÂ =Â F, Cl, Br, I) compounds
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Ionic fraction; Einstein coefficients;
Electronic structure calculation of the KYb molecule with dipole moments, polarizabilities, and ro-vibrational studies
Keywords: منحنی های انرژی بالقوه; Electronic structure; Potential energy curves; Spectroscopic constants; Dipole moments; Dipole polarizabilities; Vibration-rotation calculation;
Electronic structure with dipole moment calculation of the low-lying electronic states of the molecule ZnI
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments;
Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule
Keywords: منحنی های انرژی بالقوه; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments;
Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane
Keywords: منحنی های انرژی بالقوه; Excited-state intramolecular proton-transfer; Hydrogen bond; Electronic spectra; Frontier molecular orbitals; Potential energy curves;
Ab initio characterization of the lowest-lying electronic states of the NaAs molecule
Keywords: منحنی های انرژی بالقوه; Excited electronic states; Potential energy curves; Spin-orbit interaction; Spectroscopic constants; Transition moments;