ABINITIO POTENTIAL CURVES FOR THE LOWEST SIGMA-1+ AND PI-3 STATES OF THE ION CN+

被引:10
作者
HIRST, DM
机构
[1] Department of Chemistry and Moleular Sciences, University of Warwick, Coventry
基金
英国生物技术与生命科学研究理事会;
关键词
D O I
10.1016/0009-2614(79)80153-0
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
Ab initio configuration-interaction calculations using a 9s5p|3s2p gaussian basis supplemented with polarization functions are presented for potential curves for the a 1Σ+ and the lowest 3Π state of CN+. The two states are very close in energy and calculations at this level do not give an unequivocal indication of the identity of the ground state. © 1979.
引用
收藏
页码:181 / 183
页数:3
相关论文
共 12 条
[1]  
DOUGLAS AE, 1954, ASTROPHYS J, V303, P119
[3]   ABINITIO POTENTIAL CURVES FOR VALENCE STATES OF NH+ ION [J].
GUEST, MF ;
HIRST, DM .
MOLECULAR PHYSICS, 1977, 34 (06) :1611-1621
[4]  
GUEST MF, 1977, SPLICE REFERENCE MAN
[5]   CONFIGURATION INTERACTION STUDIES OF O3 AND O3+ - GROUND AND EXCITED-STATES [J].
HAY, PJ ;
DUNNING, TH ;
GODDARD, WA .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (10) :3912-3924
[6]   EMISSION SPECTRUM OF CN+ [J].
LUTZ, BL .
ASTROPHYSICAL JOURNAL, 1971, 163 (01) :131-&
[7]  
SAUNDERS VR, 1976, ATMOL 3 REFERENCE MA
[8]  
Schaefer III H. F., 1977, MODERN THEORETICAL C, V3
[9]  
SCHNEIDERMAN SB, 1967, QCPE113 IND U CHEM D
[10]   VALENCE FULL CONFIGURATION INTERACTION CALCULATION OF CN+ ION [J].
SHIMAKURA, N ;
INOUYE, H ;
HONJOU, N ;
SAGARA, M ;
OHNO, K .
CHEMICAL PHYSICS LETTERS, 1978, 55 (02) :221-225