A theoretical spectroscopic study of HeI and HeBr.

نویسندگان

  • C Léonard
  • F Le Quéré
  • K A Peterson
چکیده

Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin-orbit coupling in the ground 2sigma+ and first 2pi excited doublet states. The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrelation function of the evolving wave packet.

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

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

شاخص تغذیه سالم و ارتباط آن با کفایت رژیم غذایی در نوجوانان تهرانی: مطالعه قند و لیپید تهران

Healthy eating index(HEI) has been developed to track the quality of diet in different societies. The aim of this study was to determine the HEI score and its relation with nutrients intake and the number of servings from each food group in adolescents residing in district 13 of Tehran. The present study, which was conducted within the framework of Tehran lipid and glucose study(TLG...

متن کامل

Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE.

This study was designed to compute the spectroscopic properties of aniline family, and educates the 3chloro-4-fluoro-aniline, which have unique pharmaceutical important. The structural and spectroscopic properties were investigated using a quantum calculation. The density functional theory approach at B3LYP/6–31G(d) data set is apply. IR and UV-Visible spectrophotometric estimated through GAMES...

متن کامل

IR spectroscopic study and DFT calculations on dibenzyltin dichloride

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

متن کامل

The Analytic Technique and Experimental Research Methods of Post-buckling about Slender Rod Strings in Wellbore

The buckling behavior of rod strings in wellbore is one of the key issues in petroleum engineering. The slender rod strings in vertical wellbore were selected as research objects. Based on the energy method, the critical load formulas of sinusoidal and helical buckling were derived for the string with the bottom of the wellbore pressure. According to the sinusoidal and helical buckling’s geomet...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

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

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 7 8  شماره 

صفحات  -

تاریخ انتشار 2005