Ab initio infrared vibrational modes for neutral and charged small fullerenes (C 20 , C 24 , C 26 , C 28 , C 30 and C 60 )
نویسندگان
چکیده
منابع مشابه
Endohedal Fullerenes C 60 and C 82 with Silver
The models of endofullerenes C 60 and C 82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C 60 is a bound system with positive binding energy while Ag 2 @C 60 is not because strong geometrical strain. Silver atom is located at some distance from the cage center in the lower-energy model, and the structure r...
متن کاملAB Initio Calculations and IR Studies of Tautometric forms of Uracil and Cytosine and comparing results in different temperatures (25˚C, 37˚C and 40˚C).
In this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational IR spectra of the tautomers were investigated at HF and B3LYP level using the AB initio 6-31G* and LANL2DZ basis sets from the program package Gaussian 98 (A.7 Public Domain version). The physico-chemical and biochemical properties of uracil and cytosine are one of...
متن کاملc-Frames and c-Bessel mappings
The theory of c-frames and c-Bessel mappings are the generalizationsof the theory of frames and Bessel sequences. In this paper, weobtain several equivalent conditions for dual of c-Bessel mappings.We show that for a c-Bessel mapping $f$, a retrievalformula with respect to a c-Bessel mapping $g$ is satisfied if andonly if $g$ is sum of the canonical dual of $f$ with a c-Besselmapping which wea...
متن کاملC C C C C C
An object belonging to a class is a of if it does not belong to any subclass of . An object is a of a class if it is a direct member of or is a direct member of some subclass of . One of the advantages of object-oriented data models [BM93] compared to other data models is that they support a direct representation of real-world domains. These models directly represent the structure and behavior ...
متن کاملC*-Extreme Points and C*-Faces oF the Epigraph iF C*-Affine Maps in *-Rings
Abstract. In this paper, we define the notion of C*-affine maps in the unital *-rings and we investigate the C*-extreme points of the graph and epigraph of such maps. We show that for a C*-convex map f on a unital *-ring R satisfying the positive square root axiom with an additional condition, the graph of f is a C*-face of the epigraph of f. Moreover, we prove som...
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: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
سال: 2016
ISSN: 1364-503X,1471-2962
DOI: 10.1098/rsta.2015.0323