THE CALCULATION OF EXCITED-STATES WITH QUANTUM MONTE-CARLO .2. VIBRATIONAL EXCITED-STATES

被引：84

作者：

BERNU, B

CEPERLEY, DM

LESTER, WA

机构：

[1] UNIV PARIS 06,PHYS THEOR LIQUIDES LAB,F-75252 PARIS 05,FRANCE

[2] UNIV ILLINOIS,NATL CTR SUPERCOMP APPLICAT,CHAMPAIGN,IL 61820

[3] UNIV ILLINOIS,LOOMIS LAB PHYS,DEPT PHYS,CHAMPAIGN,IL 61820

[4] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 01期

关键词：

D O I：

10.1063/1.459555

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using a new Monte Carlo method for computing properties of excited quantum states, correlation function quantum Monte Carlo, we calculate the lowest ten vibrational excited state energies of H2O and H2CO in the Born-Oppenheimer approximation. The statistical errors for H2O are 0.1 cm-1 for the ground state and 15 cm-1 for the tenth excited state while for H2CO they are 2 cm-1 for the ground state and 30 cm-1 for the eighth excited state. The algorithm presented here is easily extensible to larger systems. © 1990 American Institute of Physics.

引用

页码：552 / 561

页数：10

共 15 条

[1] EXACT VIBRATIONAL ENERGIES OF NON-ROTATING H2O AND D2O USING AN ACCURATE ABINITIO POTENTIAL [J].