Ab initio vibrational predissociation dynamics of He-I2(B) complex |
| |
Authors: | Valdés Alvaro Prosmiti Rita Villarreal Pablo Delgado-Barrio Gerardo Lemoine Didier Lepetit Bruno |
| |
Institution: | Instituto de Matemáticas y Física Fundamental, CSIC, Serrano 123, 28006 Madrid, Spain. |
| |
Abstract: | Three-dimensional quantum mechanical calculations on the vibrational predissociation dynamics of HeI2 B state complex are performed using a potential energy surface accurately fitted to unrestricted open-shell coupled cluster ab initio data, further enabling extrapolation for large I2 bond lengths. A Lanczos iterative method with an optimized complex absorbing potential is used to determine energies and lifetimes of the vibrationally predissociating He,I2(B,v') complex for v'
|
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|