THEORETICAL-STUDY OF THE STRUCTURE AND SPECTROSCOPIC CHARACTERISTICS OF PROTONATED CARBON-DIOXIDE

被引:55
作者
FRISCH, MJ [1 ]
SCHAEFER, HF [1 ]
BINKLEY, JS [1 ]
机构
[1] SANDIA NATL LABS, DIV THEORET 8341, LIVERMORE, CA 94550 USA
关键词
D O I
10.1021/j100257a011
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
引用
收藏
页码:2192 / 2194
页数:3
相关论文
共 23 条
[1]  
AUE, 1979, GAS PHASE ION CHEM
[2]  
BINKLEY JS, 1984, GAUSSIAN 82
[3]   IONIZED OXYCARBENES - [COH]+, [HCOH]+., [C(OH)2]+., [HCO2]+, AND [COOH]+, THEIR GENERATION, IDENTIFICATION, HEAT OF FORMATION, AND DISSOCIATION CHARACTERISTICS [J].
BURGERS, PC ;
MOMMERS, AA ;
HOLMES, JL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (19) :5976-5979
[4]  
CALLOMON JH, 1976, NUMERICAL DATA FUNCT, V7
[5]   INFRARED INTENSITIES OF H3O+, H2DO+, HD2O+, AND D3O+ [J].
COLVIN, ME ;
RAINE, GP ;
SCHAEFER, HF ;
DUPUIS, M .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03) :1551-1552
[6]  
DEFREES DJ, 1980, J AM CHEM SOC, V102, P2513, DOI 10.1021/ja00527a602
[7]   MOLECULAR-ORBITAL STUDY OF SOME PROTONATED BASES [J].
DELBENE, JE ;
FRISCH, MJ ;
RAGHAVACHARI, K ;
POPLE, JA .
JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (09) :1529-1535
[8]   AN ORTHOGONAL ORBITAL MCSCF PLUS CL TREATMENT OF MOLECULAR SYMMETRY-BREAKING .1. THE LOWEST 3B2 AND 3A2 STATES OF CO2 [J].
ENGELBRECHT, L ;
LIU, B .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :3097-3106
[9]   WHEN IS ALLYLIC RESONANCE UNIMPORTANT [J].
FELLER, D ;
DAVIDSON, ER ;
BORDEN, WT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (10) :3347-3348
[10]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].
FRISCH, MJ ;
POPLE, JA ;
BINKLEY, JS .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269