THEORETICAL POTENTIAL-ENERGY FUNCTIONS AND SPECTROSCOPIC DATA FOR THE PH2+ ION

被引:6
作者
BAUER, C
HIRST, DM
BATEY, AD
SARRE, PJ
ROSMUS, P
机构
[1] UNIV WARWICK,DEPT CHEM,COVENTRY CV4 7AL,W MIDLANDS,ENGLAND
[2] UNIV FRANKFURT,FACHBEREICH CHEM,D-60439 FRANKFURT,GERMANY
[3] UNIV NOTTINGHAM,DEPT CHEM,NOTTINGHAM NG7 2RD,ENGLAND
[4] UNIV MARNE LA VALLEE,F-93160 NOISY LE GRAND,FRANCE
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1995年 / 91卷 / 14期
关键词
D O I
10.1039/ft9959102053
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
Three-dimensional potential-energy functions for the (X) over tilde(1)A(1) and (A) over tilde(1)B(1) states of PH2+ have been derived from extensive ab initio multi-reference configuration interaction (MRCI) calculations. Spectroscopic constants and quartic force fields have been derived from the potential-energy functions by second-order perturbation theory. These data are believed to be reasonable predictions for this molecular ion for which there is little experimental data. Rovibrational levels have been calculated by a variational method up to 10 000 cm(-1) for the ground state and up to 8000 cm(-1) for the excited state. Coriolis coupling and Fermi and Darling-Dennison resonances have been investigated in detail.
引用
收藏
页码:2053 / 2058
页数:6
相关论文
共 32 条
[1]   GEOMETRIES AND BOND-ENERGIES OF PHN AND PHN+ (N = 1-3) [J].
BALASUBRAMANIAN, K ;
CHUNG, Y ;
GLAUSINGER, WS .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (11) :8859-8869
[2]   ENERGY SEPARATIONS FOR THE ELECTRONIC STATES OF PH2-, PH2 AND PH2+ [J].
BALASUBRAMANIAN, K .
CHEMICAL PHYSICS LETTERS, 1993, 204 (5-6) :601-607
[3]   ELECTRONIC-STRUCTURE OF SIH2, PH2, AND THEIR POSITIVE AND NEGATIVE-IONS [J].
BALL, JR ;
THOMSON, C .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (01) :39-53
[4]  
BATEY AD, UNPUB
[5]   THEORETICAL POTENTIAL-ENERGY FUNCTIONS AND THE ROVIBRONIC SPECTRUM OF THE SIH2+ ION [J].
BAUER, C ;
HIRST, DM ;
HALL, DI ;
SARRE, PJ ;
ROSMUS, P .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1994, 90 (04) :517-521
[6]   PHOTOIONIZATION MASS-SPECTROMETRIC STUDY AND ABINITIO CALCULATIONS OF IONIZATION AND BONDING IN P-H COMPOUNDS - HEATS OF FORMATION, BOND-ENERGIES, AND THE 3B1-1A1 SEPARATION IN PH2 [J].
BERKOWITZ, J ;
CURTISS, LA ;
GIBSON, ST ;
GREENE, JP ;
HILLHOUSE, GL ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (01) :375-384
[7]   THEORETICAL SPIN-ROVIBRONIC (2)A(1)(PI(U))-(2)B(1) SPECTRUM OF THE H2O+, HDO+, AND D2O+ CATIONS [J].
BROMMER, M ;
WEIS, B ;
FOLLMEG, B ;
ROSMUS, P ;
CARTER, S ;
HANDY, NC ;
WERNER, HJ ;
KNOWLES, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5222-5234
[8]  
BRUNA PJ, 1983, B SOC CHIM BELG, V92, P525
[9]  
BRUNA PJ, 1983, MOL IONS GEOMETRIC E
[10]   A VARIATIONAL METHOD FOR THE CALCULATION OF ROVIBRATIONAL LEVELS OF ANY TRIATOMIC MOLECULE [J].
CARTER, S ;
HANDY, NC ;
SUTCLIFFE, BT .
MOLECULAR PHYSICS, 1983, 49 (03) :745-748