AB Initio Molecular Orbital Investigation of the Structure of Al 2 F 7 - and Al 2 Cl 7 -

Reactions in the Al-H-Cl System Studied by ab Initio Molecular Orbital and Density Functional Methods

High-level ab initio quantum chemical calculations have been used to investigate possible reactions in the Al-H-Cl system. Transition states or barrierless reaction paths have been identified for essentially all feasible reactions in this system involving a single aluminum atom. Structures, energies, and vibrational frequencies for reactants, products, and transition states in this system are p...

2 D Lenka et al(7-12)

in turn affects the physical, psychological, social and economical well being of some of the leprosy afflicted persons (LAPs). To prevent and correct deformities Government of India has focused on early diagnosis and appropriate treatment. In addition government has been providing services of Reconstructive Surgery (RCS). RCS corrects the deformity and is expected to help in reducing the stigma...

Ab initio molecular orbital theory

Ab Initio Molecular Dynamics Simulation on Structure and Strength of Si/Al Interface

It is of great importance to clarify the atomic structure and strength of interfaces between metal and Si substrate in an electronic device. While interaction between atoms near the interface is complicated, ab initio molecular dynamics makes it possible to analyze such properties of interface. In this study, in order to evaluate structure and strength of Si/Al interface, evaporation process of...

An Ab initio Investigation of Pyrene Electronic Structure

Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...