[물리화학실험] Gaussian을 이용한 양자화학 계산 예비보고서 A+

문서 내 토픽

• 1. Computational chemistry

  계산화학은 분자, 원자, 원자의 구성 입자의 운동과 상태를 나타내는 함수를 컴퓨터를 이용해 계산함으로써 화학 물질들의 이론적인 문제를 다루는 학문이다.

• 2. Gaussian software

  1970년도 John Pople 연구팀이 계산화학(computational chemistry)을 위해 제조한 양자화학 계산 프로그램이다. 관심 대상 분자들에 의해 single point energy, optimized energy, frequency calculation 등을 계산할 수 있다. 이 이름은 Hartree-Fock 계산을 위해 당시 컴퓨터 하드웨어의 제한된 컴퓨팅 용량에서 성능을 향상시키기 위해 선택한 슬레이터 유형 오비탈을 사용하는 대신 분자 전자 구조 계산 속도를 높이기 위해 가우스 오비탈을 사용하는 것에서 유래하였다.

• 3. Gaussian 프로그램 활용

  Gaussian 프로그램을 사용하여 물리학적 법칙에 들어맞는 분자 구를 그린후, 여러 조작을 통해 그 분자의 운동 상태, 분자궤도함수, 분자 구조에 따른 에너지 변화 등에 대한 정보를 얻고 에너지가 가장 낮은 상태로 최적화시킬 수 있다. 분자 내 원자의 움직임을 파악하여 다른 물리화학적 성질을 계산할 수 있으며, 실험적인 관찰만으로는 얻기 힘들었던 중간 생성물(intermediate), 전이 상태(transition) 분자 등의 불안정한 분자의 물리적 정보(에너지, 쌍극자 모멘트, 열역학적 정보 등)와 분자 사이의 반응에 대한 정보 또한 얻을 수 있다.

• 4. Gaussian 프로그램 버전

  Gaussian software 는 용도에 따라 여러 버전이 가능하게 존재한다. Guass view는 Gaussian의 모든 계산에 대해 사용자가 편리하게 이용할 수 있도록 제작된 UI로, 표면 및 오비탈에 대해 그래픽을 통해 미리 확인이 가능하다. Guass 03w는 분자의 다양한 성질을 modeling 하기에 용이하며, 치환체 효과, 반응 메커니즘, 전자 전이 등의 화학 현상을 탐구하는 데에 유용하다.

• 5. Gaussian 프로그램의 기능

  Gaussian은 전자 구조 software의 일종으로, 분자역학 방법과 같은 추가적인 방법 또한 제공한다. 분자역학 방법은 분자 퍼텐셜에너지에 대해 원자간 상호작용으로 modeling하여 force field를 사용하는 방법이다.

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• 1. Computational chemistry

  Computational chemistry is a rapidly evolving field that combines the principles of chemistry, physics, and computer science to study the behavior and properties of chemical systems using computational methods. It has become an indispensable tool in modern chemistry, enabling researchers to explore complex chemical phenomena, predict the behavior of molecules, and design new materials and compounds with unprecedented accuracy and efficiency. The development of powerful computational algorithms, coupled with the exponential growth in computing power, has revolutionized the way chemists approach their research, allowing them to tackle problems that were previously intractable through traditional experimental methods. Computational chemistry has found applications in a wide range of areas, including drug design, materials science, catalysis, and environmental chemistry, among others. As the field continues to advance, it is poised to play an increasingly important role in driving scientific discoveries and technological innovations that will shape the future of chemistry and beyond.

• 2. Gaussian software

  Gaussian is a widely used computational chemistry software package that has become a staple in the field of computational chemistry. Developed by Gaussian, Inc., the Gaussian software suite provides a comprehensive set of tools for performing a wide range of quantum chemical calculations, including molecular structure optimization, energy calculations, spectroscopic analysis, and more. The software is renowned for its accuracy, reliability, and versatility, making it a go-to choice for researchers and scientists working in various areas of chemistry, materials science, and related disciplines. Gaussian's user-friendly interface, extensive documentation, and active community of users and developers have contributed to its widespread adoption and continued success in the field. As computational chemistry continues to evolve, the Gaussian software remains at the forefront, constantly being updated and improved to meet the changing needs of the scientific community. Its ability to handle complex molecular systems, provide detailed insights into chemical processes, and enable the exploration of new materials and compounds has solidified its position as a crucial tool in the arsenal of modern chemistry researchers.

• 3. Gaussian 프로그램 활용

  The Gaussian program is a powerful computational chemistry software that is widely used in various fields of chemistry, materials science, and related disciplines. The program's versatility and accuracy make it a valuable tool for researchers and scientists who need to study the properties and behavior of chemical systems at the molecular level. Gaussian offers a wide range of functionalities, including geometry optimization, energy calculations, spectroscopic analysis, and more, allowing users to explore a diverse range of chemical phenomena. The program's user-friendly interface and extensive documentation make it accessible to both experienced and novice users, enabling them to quickly learn and effectively utilize the software's capabilities. Additionally, the active community of Gaussian users and developers ensures that the program is constantly being updated and improved to meet the evolving needs of the scientific community. As computational chemistry continues to play an increasingly important role in driving scientific discoveries and technological innovations, the Gaussian program remains a crucial tool for researchers seeking to gain deeper insights into the fundamental aspects of chemical systems and to design new materials and compounds with enhanced properties.

• 4. Gaussian 프로그램 버전

  The Gaussian program has undergone continuous development and improvement over the years, with the release of various versions that cater to the evolving needs of the computational chemistry community. Each new version of the Gaussian program typically introduces new features, enhanced functionalities, and improved performance, allowing researchers to stay at the forefront of computational chemistry research. The latest versions of Gaussian often incorporate the latest advancements in computational algorithms, quantum chemical methods, and hardware capabilities, enabling users to tackle increasingly complex problems with greater accuracy and efficiency. Additionally, the program's developers work closely with the user community to address feedback, fix bugs, and implement new capabilities based on user needs. As a result, the Gaussian program has maintained its position as a leading software suite in the field of computational chemistry, with each new version building upon the strengths of its predecessors and providing users with the tools they need to push the boundaries of scientific discovery. The continuous evolution of the Gaussian program ensures that researchers have access to the most advanced and reliable computational tools to support their work in areas such as materials design, drug development, and environmental modeling.

• 5. Gaussian 프로그램의 기능

  The Gaussian program is a comprehensive computational chemistry software suite that offers a wide range of functionalities to support various aspects of chemical research and analysis. At its core, the Gaussian program provides powerful tools for performing quantum chemical calculations, including geometry optimization, energy calculations, and spectroscopic analysis. These capabilities allow users to study the electronic structure, molecular properties, and reactivity of chemical systems with a high degree of accuracy and reliability. Beyond these fundamental features, the Gaussian program also offers advanced functionalities, such as transition state optimization, reaction pathway analysis, and the ability to handle large and complex molecular systems. The program's versatility extends to various areas of chemistry, including organic, inorganic, physical, and theoretical chemistry, as well as materials science and biochemistry. Additionally, Gaussian provides a user-friendly interface and extensive documentation, making it accessible to both experienced and novice users. The program's continuous development and integration of the latest computational methods and algorithms ensure that researchers have access to cutting-edge tools to tackle the most challenging problems in the field of computational chemistry. Overall, the Gaussian program's comprehensive set of features and its ability to deliver accurate and reliable results have made it an indispensable tool for researchers and scientists working at the forefront of chemical discovery and innovation.