Results 121 to 130 of about 30,690 (171)
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
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Molecular screening and spectroscopic constants
International Journal of Quantum Chemistry, 2009 The use of a semi-empirically determined orbital exponent is investigated in a 4-electron energy calculation of LiH. The results are compared to those of a 2-electron calculation by the same semi-empirical method. Selected spectroscopic constants are also calculated from the energy dependence upon internuclear distance.
J.W. Thompson +2 more
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Journal of Molecular Structure, 1992 Abstract Shielding constants of nuclear charge can be considered as a principle unifying the theory of BOHR and the WAVE-MECHANICAL theory. Spectroscopic maxima are explained in this paper in terms of molecular-orbital electron transitions in comparison with calculations of wave numbers, by the aid of shielding constants.
Ana Roza Medved
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Theoretical study of spectroscopic constants and molecular properties of rare‐gas diatomic cations
International Journal of Quantum Chemistry, 2006 AbstractAb initio and density functional methods are applied to study the spectroscopic constants and molecular properties of the diatomic cations He, Ne, Ar, HeNe+, and HeAr+. Among these cations, HeAr+ is found to be weakly bound and its spectroscopic constants are calculated using the Lennard‐Jones potential.
N. C. Bera +2 more
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1995 Abstract The molecular association structures of some o-hydroxylbenzenesulfonanilides (HBSAs) are discussed by examining the IR and electronic absorption spectra. The tendencies of HBSA molecules to associate are totally different and it is shown that steric hindrance is an important factor in preventing HBSA molecules from associating with each ...
Xiaolin Sun, Xin Min, Zhe Li
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The Journal of Chemical Physics, 1964 A set of single-configuration self-consistent field molecular orbital wavefunctions for the 1Σ ground state of BeO is presented. A potential curve which is approximately 0.3 eV above the Hartree—Fock potential curve for the molecule is presented, together with the results of a spectroscopic analysis on it.
M. Yoshimine
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Computational and Theoretical Chemistry, 2010 Abstract The potential energy curves (PECs) of four low-lying electronic states of the P 2 molecule, X 1 Σ g + , a 3 Σ u + , b ′ 3 Σ u - and A 1 Π g , have been studied using the full valence complete active space self-consistent field (CASSCF) method followed
Jinfeng Sun, Jiemin Wang, Deheng Shi
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The Journal of Chemical Physics, 1998 The convergence of Mo/ller–Plesset perturbation expansions (MP2–MP4/MP5) for the spectroscopic constants of a selected set of diatomic molecules (BH, CH, HF, N2, CO, and F2) has been investigated. It was found that the second-order perturbation contributions to the spectroscopic constants are strongly dependent on basis set, more so for HF and CO than ...
Thom H. Dunning, Kirk A. Peterson
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J. Chem. Soc., Faraday Trans. 2, 1976 The FSGO method and its extension to include contracted basis sets of Gaussians to describe each electron pair are used to calculate spectroscopic properties of selected diatomic hydride molecules of first-row atoms. Increasing the size of the basis sets leads to a rapid improvement in the values of calculated properties.
Andrew M. Semkow, J. W. Linnett
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Journal of the Chemical Society, Faraday Transactions 2, 1987 The evaluation of analytic gradients and higher derivatives has had a tremendous impact on quantum chemistry. Although self-consistent field (SCF) first derivatives and higher derivatives are now routinely evaluated as ‘black-box’ procedures, derivatives of correlated wavefunctions are not.
Nicholas C. Handy +2 more
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