AN ABINITIO CALCULATION OF THE EQUILIBRIUM GEOMETRY AND BARRIER HEIGHT TO INVERSION OF H3O+ AND THE PROTON AFFINITY OF H2O

被引:27
作者
BOTSCHWINA, P
机构
关键词
D O I
10.1063/1.450700
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:6523 / 6524
页数:2
相关论文
共 32 条
[1]  
AMANO T, 1983, B SOC CHIM BELG, V92, P565
[2]   A STUDY OF THE STRUCTURE AND DYNAMICS OF THE HYDRONIUM ION BY HIGH-RESOLUTION INFRARED-LASER SPECTROSCOPY .1. THE NU-3 BAND OF (H3O)-O-16 [J].
BEGEMANN, MH ;
SAYKALLY, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (08) :3570-3579
[3]   DETECTION OF THE HYDRONIUM ION (H3O+) BY HIGH-RESOLUTION INFRARED-SPECTROSCOPY [J].
BEGEMANN, MH ;
GUDEMAN, CS ;
PFAFF, J ;
SAYKALLY, RJ .
PHYSICAL REVIEW LETTERS, 1983, 51 (07) :554-557
[4]  
BOGEY M, 1985, ASTRON ASTROPHYS, V148, pL11
[5]   VIBRATIONAL FREQUENCIES FROM ANHARMONIC ABINITIO-EMPIRICAL POTENTIAL-ENERGY FUNCTIONS .1. METHOD AND APPLICATION TO H2O, HNO, HOF AND HOC1 [J].
BOTSCHWINA, P .
CHEMICAL PHYSICS, 1979, 40 (1-2) :33-44
[6]   SPECTROSCOPIC PROPERTIES OF THE HYDROXONIUM ION CALCULATED FROM SCEP CEPA WAVEFUNCTIONS [J].
BOTSCHWINA, P ;
ROSMUS, P ;
REINSCH, EA .
CHEMICAL PHYSICS LETTERS, 1983, 102 (04) :299-306
[7]   ABINITIO ROTATION-VIBRATION ENERGIES OF H3O+ [J].
BUNKER, PR ;
KRAEMER, WP ;
SPIRKO, V .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1983, 101 (01) :180-185
[8]   A PRELIMINARY DETERMINATION OF THE EQUILIBRIUM GEOMETRY AND INVERSION POTENTIAL IN H3O+ FROM EXPERIMENT [J].
BUNKER, PR ;
AMANO, T ;
SPIRKO, V .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1984, 107 (01) :208-211
[9]  
DAVIES PB, 1984, ASTRON ASTROPHYS, V141, pL9
[10]   INFRARED-LASER SPECTROSCOPY OF H3O+ BETWEEN 510 AND 1150 CM-1 [J].
DAVIES, PB ;
HAMILTON, PA ;
JOHNSON, SA .
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, 1985, 2 (05) :794-799