Theoretical studies of second hyperpolarizability by path integral method: Effects of external magnetic field

✍ Scribed by Hidemi Nagao; Koji Ohta; Masayoshi Nakano; Kizashi Yamaguchi

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 215 KB
• Volume: 65
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)65:5<697::aid-qua36>3.0.co;2-x

✦ Synopsis

Explicit expressions of polarizability and hyperpolarizability are formulated by a path integral method in terms of the generalized coherent states of the Thouless parametrization. A novel scheme is shown for calculating the molecular properties including total energy, and the Monte Carlo method using the metropolis algorithm is utilized for performing the actual calculations. As a simple example, the hydrogen molecule is examined to demonstrate performances of the present scheme. We Ž . discuss improvement of the accuracy of the hyper polarizabilities depending on the number of the division for the partition function and also the behaviors of the Ž . hyper polarizability for the external magnetic field. We compare the present results with those obtained by the conventional molecular orbital theory.