QE1 [Quantum Espresso] H2 molecule Reference: https://www.youtube.com/watch?v=OU9i_zeapCU&list=PLGntAYRT8AVmQMyurFoncyOdHljqeGU_R&index=4 이 글은 위 레퍼렌스를 정리한 글입니다. 1. Purpose of the projects (1) Calculation of the bond length of H2 molecule (2) Calculation of the dissociation energy of H2 molecule 2. Bond length and dissociation energy from the reference Bond length (1) 0.74 Å (2) 1.3984 Bohr Dissociation Energy (1) 423 KJ/mol (2) 4.. 2021. 4. 5. 이전 1 다음