ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 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 (hyper)polarizability for the external magnetic field. We compare the present results with those obtained by the conventional molecular orbital theory. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 697-707, 1997
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
