Question #41659

any mathematical calculation to find out the diamond or graphite is a allotrope of carbon or any other allotropes.

Expert's answer

There are two ways to calculate the structures:

1. Semi-empirical methods, such as AM1, PM3 and others. These calculations are not precise, however they can help to make some qualitative conclusions. These calculations consume reasonable time for most of molecules and structures even on a slow computer.

2. Calculations ab initio ("from the beginning"). These calculations are precise, yet require very complex calculations, thus the geometry of most structures can be calculated only on computer cluster.

1. Semi-empirical methods, such as AM1, PM3 and others. These calculations are not precise, however they can help to make some qualitative conclusions. These calculations consume reasonable time for most of molecules and structures even on a slow computer.

2. Calculations ab initio ("from the beginning"). These calculations are precise, yet require very complex calculations, thus the geometry of most structures can be calculated only on computer cluster.

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## Comments

Assignment Expert13.05.14, 14:40You should make the calculations to ensure that your model can exist.

sandeep08.05.14, 18:21sir i have not calculated any thing only i have design the model please check it sir thank you.

Assignment Expert07.05.14, 12:58Please provide the structure you have calculated. In general, the quantum chemical calculations give the local energy minimum, so your calculated structure is likely to exist.

sandeep04.05.14, 14:45thank you sir sir I have made a 3d model in google sketchup so can you please check it that is this kind of carbor allotrope can exist or not. and please also tell how to so you the model thank you sir

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