Results 1 to 10 of about 30,690 (171)
Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical [PDF]
International Journal of Molecular Sciences, 2012 The potential energy curves (PECs) of X2Σ+, A2Πr and B2Σ+ states of BeF radical have been investigated using the complete active space self-consistent-field (CASSCF) method, followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach at the correlation-consistent basis sets, cc-pV5Z for Be and ...
Zun Lue Zhu +4 more
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Spectroscopic Studies of Molecular Constants in some Polyatomic Molecules [PDF]
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 ...
G. Nagarajan
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Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation
Acta Physica Sinica, 2012 The potential energy curve (PEC) of b4Σ- electronic state of the SO+ cation is calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q) for internuclear separations from 0.103 to 1.083 nm. The basis set used is a correlation- consistent aug-cc-pV5Z basis set.
Wei Xing +4 more
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Spectroscopic parameters and molecular constants of 75As32S+ and 75As34S+
Acta Physica Sinica, 2015 The ground state X3Σ- and low-lying excited electronic state A1Π of AsS+ ion are investigated employing the full valence complete active space self-consistent field method combined with the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach.
Jiemin Wang, Xijuan Wang, Yaping Tao
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Spectroscopic parameters and molecular constants of CSe(X1Σ+) radical
Acta Physica Sinica, 2011 The spectroscopic and molecular properties of CSe(X1Σ+) radical are investigated using the complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach.
Sun Jin-Feng +3 more
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Spectroscopic parameters and molecular constants of X1+ and a3 electronic states of BF radical
Acta Physica Sinica, 2012 The potential energy curves (PECs) of the X1+ and a3 electronic states of the BF radical are studied by employing the ab initio quantum chemical method. The calculations are performed by using the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI ...
Shi De-Heng +3 more
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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.
Hui Liu +4 more
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Acta Physica Sinica, 2011 The potential energy curve (PEC) of the AsN(X1 +) radical is investigated by the highly accurate valence internally contracted multireference configuration interaction method in combination with the correlation-consistent basis sets, aug-cc-pV5Z for As and aug-cc-pV6Z for N atom.
Jiemin Wang, Sun Jin-Feng
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2H Quadrupolar Coupling Constant: A Spectroscopic Ruler for Transition Metal–Hydride Bond Distances in Molecular and Surface Sites [PDF]
Journal of the American Chemical SocietyTransition-metal hydrides (TMHs) find numerous applications across fields, from catalysis to H2 storage. Yet, determining the structure of TMHs can remain a challenge, as hydrogen is difficult to detect by X-ray based or classical spectroscopic techniques.
Domenico Gioffrè +4 more
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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.
Zhu Zun-L uuml e +2 more
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