# Orlando Tapia-Olivares (Emeritus)

Quantum mechanisms and quantum computations

## My research

### Quantum mechanics of chemical processes: general theory

This research line aims understanding the conditions required to mix Hilbert space description to real space representation of chemical processes. A thorough analysis of molecular quantum mechanics is required. The interplay between full quantum mechanical and semi-classical schemes is to be examined. The principle of linear superposition occupies central stage. Material systems with fixed number of elements (electrons and nuclei) are shown to support the infinity of possible chemical processes. The theory of measurement currently dominating quantum mechanics interpretation, namely von Neumann projection postulate, must be generalized in order to describe processes instead of single events. A correct separation of theory and computing models for electro-nuclear systems is one of the main objectives. Entanglements in Physical Chemistry processes: connections with the quantum measurement theories. Chemical bond: new and complementary perceptions.

### Generalized electronic diabatic (GED) theory for quantum computing and modeling

The project focus on Quantum/classical mechanisms for constructing molecular machines, and describing charge transfer processes in quantum dots and/or processes involving nanomaterials. Questions such as how to transform a molecular system into a molecular machine are at the core of our research; which are the quantum mechanical determinants? How do we supplement standard Born-Oppenheimer computations with GED representations? Description of chemical processes under laser conditions is another goal. GED permits modeling such strong field effects and now we have to explore the field with ab initio computer algorithms.

## An electronic book in Quantum Physical Chemistry

### "Quantum Physical Chemsitry - Basic Quantum Mechanics for Process Description"

by Orlando Tapia

(This is the final version of the book. Anyone will have access to the contents of our work for free. The book is available in pdf format, and is linked to each chapter separately, due to the size.)

- Preface and list of content Pdf, 216 kB.
- Chapter 1. Quantum Language in Chemistry Pdf, 832 kB.
- Chapter 2. Basic Quantum Formalism Pdf, 2 MB.
- Chapter 3. Quantum Theory in Space-time I-frames Pdf, 4 MB.
- Chapter 4. Quantum states for simple systems Pdf, 3 MB.
- Chapter 5. Elements of quantum electromagnetism Pdf, 2 MB.
- Chapter 6. Basic Relativistic Quantum Mechanics Pdf, 2 MB.
- Chapter 7. Statistics and quantum molecular issues Pdf, 635 kB.
- Chapter 8. Modulating quantum states: Fence Pdf, 1 MB.
- Chapter 9. Preparing-Detecting-Measuring-Modeling Pdf, 1 MB.

## Publications

Part of International Journal of Quantum Chemistry, p. 1490-1500, 2015

Part of Journal of Mathematical Chemistry, p. 2395-2410, 2014

Part of Journal of Molecular Modeling, p. 2110, 2014

Part of Journal of Mathematical Chemistry, p. 949-970, 2012

Oxygenation of the phenylhalocarbenes: Are they spin-allowed or spin-forbidden reactions?

Part of Journal of Molecular Modeling, p. 2813-2821, 2012

Part of International Journal of Quantum Chemistry, p. 263-271, 2011

Generalized electronic diabatic approach to structural similarity and the Hammond postulate

Part of International Journal of Quantum Chemistry, p. 382-395, 2007

Can chemistry be derived from quantum mechanics? Chemical dynamics and structure

Part of Journal of Mathematical Chemistry, p. 637-669, 2006

Part of Journal of Matematical Chemistry, p. 389-408, 2005

A three-state model for electronic transitions represented in a generalized diabatic approach

Part of Journal of Mathematical Chemistry, p. 159-174, 2004

Part of International Journal of Quantum Chemistry, p. 637-650, 2004

Part of Advances in Quantum Chemistry, p. 275-291, 2004

Part of Journal of the Chilean Chemical Society, p. 113, 2004

Transition structures for hydride transfer reactions in vacuo and their role in enzyme catalysis

Part of Journal of Molecular Structure: THEOCHEM, p. 299-312, 1996

## Contact

- If you are interested in the research, please contact Prof. Emeritus Orlando Tapia-Olivares.
- Orlando Tapia-Olivares