Transition state

Compared to the straight optimization of a non-transition state system to a ground state, transition states are more numerically sensitive and take more time to calculate. To achieve this level of accuracy, we continuously modified second derivative (force constants and frequencies) calculation criteria, which was either calculated initially by Gaussian and then approximated in further steps (Opt=CalcFC), or re-calculated at each step (Opt=CalcAll). Approximating the force constants was usually enough, though we turned to a detailed re-calculation of force constants at each step for particularly difficult optimizations, albeit at the expense of computational resources and time. Using the ModRedundant function, we also isolated the minima and maxima optimizations by freezing the active bond(s) of interest and forcing…

interactions should look like. When Purple was sharing, the leader took control of the first response, playing the role of environmental manipulator and model participant. It took some of the anxiety off the rest of the group as to what role to play and also demonstrated that just reflection of what the person said is okay. As the model participant, the leader also established that silence is okay and we do not have to jump in immediately after one-person share. After the initial reflection of…

7. There is no formal process in place to identify a legislative fee change for a credential fee. An update to the Master Fee Table could either not be identified, or be identified and communicated to the wrong department, causing a fee change to not be updated. There should be a clear understanding of how this process works in the Credentials Department when updating the Master Fee Table. This process should be well-communicated so that all other departments that could potentially be involved…

program would be encouraged to dig deep, pinpointing core issues within that have affected them negatively leading them to the path as to where they are. This process will allow the individual to go through a healing process, thus facilitating inner growth. We will ask participants to look at themselves through group therapy sessions, individual counseling, mentoring, pre and post self-assessments, and progressive goal setting. During this phase, they will also have the opportunity to reconcile…

Status was apparent as the rank of SGM is the highest enlisted rank, while private is the lowest. This relationship or lunch pairing went against many social norms, as reflected in the United States Army Fraternization policy. There was speculation on this group and the many reasons as to why the relationship came to fruition. The two privates could have been his and the commander’s driver, or possibly they were a smaller group to a larger promotion celebration party, or possibly one of the…

Determination of the gel-point of a resin via DMA testing and its use in a practical sense The DMA is used to determine the modulus values of the resin to associated temperatures and frequencies. The state of viscosity of the resin is also monitored through the evaluation of tan delta values. Gel-point of a resin implies that resin matrix has transformed into an elastic gel state and can no longer flow. The viscosity shows a sudden rise to extremely high values. The time at which this state is…

The transition from high school to college, Idaho State University, was a much greater experience than I was expecting. Changing environments from a small town, Mackay Idaho, with only five hundred people to a city with thousands of people was a completely different adventure. The transition was a huge experience for me because of the change in the environment, people, and school. I had much more experiences to see and do. When I arrived at Pocatello the environment changed completely from…

attraction was observed when in contact with a magnet. The element was in an oil and the color of the element was a light gray. When the element was put in water, it dissolved immediately and bubbled. The beaker was warm to the touch. When reacting, the element dissolved into a sphere, ricocheted off the edges of the beaker, and sent off tiny sparks. When the element was added to the weak acid H2SO4, a similar reaction occurred. The element reacted immediately and bubbled. A gas was let out and…

Objective The purpose of the experiment is to synthesize multiple cobalt complexes with various ligands and explain the ligand field transitions of these complexes using Ultraviolet-Visible (UV-Vis) spectroscopy. The experiment provides insight into specific colors of certain molecular species and respective bonding information. Introduction Transition elements are defined by the IUPAC as atoms that have an incomplete d-subshell, most commonly referring to the d-block.1 When transition metals…

Pre-Lab Questions 1. What are the steps of the scientific method? Briefly explain each. • The steps of the scientific method are observation, define problem, construct a hypothesis, test the experiment/ gather evidence, and draw a conclusion. Observation is the procedure of collecting information about events and processes carefully. It involves with seeing and hearing. Defining the problem is when you identify a conflict that requires a solution to be solved. A hypothesis is a proposed…