Force Constants, Normal Modes and Potential Energy Distribution of
نویسندگان
چکیده
منابع مشابه
Potential scans and potential energy distributions of normal vibrational modes of trichloroacetyl isocyanate.
The conformational stability and vibrational infrared and Raman spectra of trichloroacetyl isocyanate (CCl3CONCO) were investigated by ab initio MP2 and density functional B3LYP calculations using the 6-311++G** basis set. From the potential energy scans of the internal rotations in both the halomethyl and the isocyanate rotors, the molecule was predicted to exist predominantly in the cis-cis c...
متن کاملNormal and torsional spring constants of atomic force microscope cantilevers
Two methods commonly used to measure the normal spring constants of atomic force microscope cantilevers are the added mass method of Cleveland et al. @J. P. Cleveland et al., Rev. Sci. Instrum. 64, 403 ~1993!#, and the unloaded resonance technique of Sader et al. @J. E. Sader, J. W. M. Chon, and P. Mulvaney, Rev. Sci. Instrum. 70, 3967 ~1999!#. The added mass method involves measuring the chang...
متن کاملPotential Energy and Spin-Spin Coupling Constants Surface of Glycolaldehyde
The potential energy surface of the simplest carbohydrate, glycolaldehyde, was investigated at the secondorder Møller-Plesset (MP2) level of theory, and the rotation barriers between them were calculated. Four local minima and six transition states were found. Next, the conformational dependence of the indirect nuclear spin-spin coupling constants was studied by means of density functional theo...
متن کاملthe role of russia in transmission of energy from central asia and caucuses to european union
پس ازفروپاشی شوروی،رشد منابع نفت و گاز، آسیای میانه و قفقاز را در یک بازی ژئوپلتیکی انرژی قرار داده است. با در نظر گرفتن این منابع هیدروکربنی، این منطقه به یک میدانجنگ و رقابت تجاری برای بازی های ژئوپلتیکی قدرت های بزرگ جهانی تبدیل شده است. روسیه منطقه را به عنوان حیات خلوت خود تلقی نموده و علاقمند به حفظ حضورش می باشد تا همانند گذشته گاز طبیعی را به وسیله خط لوله مرکزی دریافت و به عنوان یک واس...
15 صفحه اولReaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction
0009-2614/$ see front matter 2008 Elsevier B.V. A doi:10.1016/j.cplett.2008.03.054 * Corresponding author. Address: Eenheid Algem Universiteit Brussel (VUB), Faculteit Wetenschappen Belgium. Fax: +32 2 629 3317. E-mail address: [email protected] (P. Jaque). We have explored the relationships between the reaction force F(n), the reaction force constant j(n) and the projected force constants of ...
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: Nippon kagaku zassi
سال: 1955
ISSN: 0369-5387,2185-0917
DOI: 10.1246/nikkashi1948.76.1132