Answered step by step
Verified Expert Solution
Question
1 Approved Answer
4. One of the most powerful attractions of quantum chemical calculations over experiments is their ability to deal with any molecular system, stable or unstable,
4. One of the most powerful attractions of quantum chemical calculations over experiments is their ability to deal with any molecular system, stable or unstable, real or imaginary. Take as an example the legendary (but imaginary) kryptonite molecule. Its very name gives us a formula, KrO22, and the fact that this species is isoelectronic with the known linear molecule, KrF2, suggests that it too should be linear. a. Build KrF2 as a linear molecule, optimize its geometry using the b3lyp/6-31 G model, and calculate vibrational frequencies. Is the calculated KrF bond distance close to the experimental value (1.89 A)? Does the molecule prefer to be linear or does it want to bend? Explain how you reached this conclusion. b. Build KrO22 as a linear molecule (or as a bent molecule if the preceding analysis has shown that KrF2 is not linear), optimize its structure using the b3lyp/6-31G* model, and calculate vibrational frequencies. What is the structure of KrO22
Step by Step Solution
There are 3 Steps involved in it
Step: 1
Get Instant Access to Expert-Tailored Solutions
See step-by-step solutions with expert insights and AI powered tools for academic success
Step: 2
Step: 3
Ace Your Homework with AI
Get the answers you need in no time with our AI-driven, step-by-step assistance
Get Started