Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN
نویسندگان
چکیده
منابع مشابه
A systematic ab initio study of the structure and vibrational spectroscopy of HgCl2 , HgBr2 , and HgBrCl
Near-equilibrium potential energy and dipole moment functions have been calculated for the linear mercury halide molecules HgCl2 , HgBr2 , and HgBrCl using highly correlated coupled cluster wave functions and large correlation consistent basis sets. After extrapolation to the complete basis set limit, additional corrections due to core-valence correlation and relativity were included in the fin...
متن کاملAb initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine
The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...
متن کاملAB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...
متن کاملAccurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations
0009-2614/$ see front matter 2013 Elsevier B.V. All rights reserved. http://dx.doi.org/10.1016/j.cplett.2013.03.007 ⇑ Corresponding author. E-mail addresses: [email protected] (O.V. Boyarkin), [email protected] (J. Tennyson). Oleg V. Boyarkin , Maxim A. Koshelev , Oleg Aseev , Pavel Maksyutenko , Thomas R. Rizzo , Nikolay F. Zobov , Lorenzo Lodi , Jonathan Tennyson c,⇑, Oleg L. Polyansky...
متن کاملAdsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study.
We present a periodic density-functional investigation of the adsorption and the vibrational spectroscopy of CO in mordenite. Our results highlight a pronounced sensitivity of the strength of the hydrogen bond between the acidic hydroxyl groups and the adsorbed molecule, and hence of the induced red shift of the OH, and the blue shift of the CO stretching mode on the choice of the exchange-corr...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4798638