Calculated spectroscopic properties of HgH2

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Spectroscopic properties of MgH2, MgD2, and MgHD calculated from a new ab initio potential energy surface.

A three-dimensional potential energy surface for the ground electronic state of MgH2 has been constructed from 9030 symmetry-unique ab initio points calculated using the icMRCI+Q method with aug-cc-pVnZ basis sets for n=3, 4, and 5, with core-electron correlation calculated at the MR-ACPF level of theory using cc-pCVnZ basis sets, with both calculations being extrapolated to the complete basis ...

متن کامل

Calculated Optical Properties of RuO2

We performed a first-principle, computational study of the optical properties of ruthenium dioxide. Our method employed a local density potential and the linear combination of atomic orbitals (LCAO). We circumvented a recently discovered spurious effect that is inherently associated with basis sets in variational calculations of the Rayleigh-Ritz type. Consequently, a significantly new feature ...

متن کامل

Calculated Vibrational Properties of Ubisemiquinones

Density functional theory has been used to calculate harmonic normal mode vibrational frequencies for unlabeled and isotope-labeled ubisemiquinones in both the gas phase and in several solvents. It is shown that four methoxy group conformations are likely to be present in solution at room temperature. Boltzmann weighted infrared and Raman spectra for the four conformers were calculated, and com...

متن کامل

Gaseous HgH2, CdH2, and ZnH2.

Gaseous HgH2, CdH2, and ZnH2 molecules were synthesized by the direct gas-phase reaction of excited mercury, cadmium, and zinc atoms with molecular hydrogen. The molecules were identified by their high-resolution infrared emission spectra, and the metal-hydrogen bond lengths were determined from the rotational analysis of the antisymmetric stretching fundamental bands.

متن کامل

control of the optical properties of nanoparticles by laser fields

در این پایان نامه، درهمتنیدگی بین یک سیستم نقطه کوانتومی دوگانه(مولکول نقطه کوانتومی) و میدان مورد مطالعه قرار گرفته است. از آنتروپی ون نیومن به عنوان ابزاری برای بررسی درهمتنیدگی بین اتم و میدان استفاده شده و تاثیر پارامترهای مختلف، نظیر تونل زنی(که توسط تغییر ولتاژ ایجاد می شود)، شدت میدان و نسبت دو گسیل خودبخودی بر رفتار درجه درهمتنیدگی سیستم بررسی شده اشت.با تغییر هر یک از این پارامترها، در...

15 صفحه اول

ذخیره 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: Molecular Physics

سال: 2007

ISSN: 0026-8976,1362-3028

DOI: 10.1080/00268970701302532