Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (6): 562-566. Previous Articles     Next Articles

Original Articles

H~3^+的精确量子化学计算

杨捷;梁国明;田安民;顾健德;鄢国森;唐敖庆;李前树   

  1. 四川大学化学系;吉林大学理论化学研究所
  • 发布日期:1994-06-15

Accurate quantum chemistry calculations of H~3^+

YANG JIE;LIANG GUOMING;TIAN ANMIN;GU JIANDE;YAN GUOSEN;TANG AOQING;LI QIANSHU   

  • Published:1994-06-15

Second-order CI calcns. with a Gaussian basis plus bond functions were done for the ground state and three excited states of H3+. The good results obtained show that the bond-function method can be used as an efficient technique in the accurate quantum-chem. calcns.

Key words: CALCULATION, QUANTUM CHEMISTRY, HYDROGEN ION, EXCITED STATE, GROUND STATE, FUNCTION

CLC Number: