Nonadiabatic molecular theory and its application. II. Water molecule

✍ Scribed by Y. Shigeta; Y. Ozaki; K. Kodama; H. Nagao; H. Kawabe; K. Nishikawa

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 227 KB
• Volume: 69
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)69:5<629::aid-qua1>3.0.co;2-x

✦ Synopsis

We introduce a new molecular theory beyond the Born᎐Oppenheimer approximation, where both electrons and nuclei are treated quantum mechanically and Ž . equivalently. First, we develop the coupled mean-field theory CMFT for both the electronic and nuclear fields. Then, to take into account the dynamic correlation between these particles, we develop a new molecular theory using the generator coordinate Ž . method GCM based upon the CMFT, which enables us to calculate the molecular eigenstate and eigenvalue directly. Finally, we apply this method to a water molecule and analyze the isotope effect on the vibrational frequency and the particle density.