Intermolecular potential energy surface of Ar-SH (2Πi) determined by a simultaneous analysis of Ar-SH/D studied by FTMW spectroscopy

被引:15
作者
Sumiyoshi, Y
Endo, Y [1 ]
Ohshima, Y
机构
[1] Univ Tokyo, Grad Sch Arts & Sci, Dept Basic Sci, Meguro Ku, Tokyo 1538902, Japan
[2] Kyoto Univ, Grad Sch Sci, Dept Chem, Sakyo Ku, Kyoto 6068502, Japan
基金
日本学术振兴会;
关键词
intermolecular potential energy surface; Ar-SH; Ar-SD; complex; radical; FTMW;
D O I
10.1016/S0022-2852(02)00052-8
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
An improved potential energy surface that is able to reproduce all the observed rotational transition frequencies of the radical complexes, Ar-SH and Ar-SD, is reported, where several potential parameters are constrained to the values obtained from ab initio calculations using the RCCSD(T) theory with the aug-cc-pVTZ basis set including additional bond functions located at the mid point of the vdW bond. The present study is an extension of a previous report on a determination of a two-dimensional intermolecular potential energy surface of Ar-SH((2)Pi(i)) using the data obtained by Fourier-transform microwave spectroscopy [J. Chem. Phys. 113 (2000) 10121]. To reproduce all the observed transition frequencies of Ar-SH and Ar-SD within the experimental accuracy, it was required to introduce an effective correction term to express a small difference of the potentials for the SH and SD species. The determined values for the correction term are discussed by considering the difference of the amplitudes of the zero-point vibrations for SH and SD in the complex. (C) 2003 Elsevier Science (USA). All rights reserved.
引用
收藏
页码:22 / 30
页数:9
相关论文
共 17 条
[1]   OBSERVATION OF THE UPSILON = 1[-O BAND OF SH (X2-PI) WITH A DIFFERENCE FREQUENCY LASER [J].
BERNATH, PF ;
AMANO, T ;
WONG, M .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1983, 98 (01) :20-26
[2]   An ab initio study of He-F2, Ne-F2, and Ar-F2 van der Waals complexes [J].
Chan, KW ;
Power, TD ;
Jai-nhuknan, J ;
Cybulski, SM .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (02) :860-869
[3]   Theoretical studies of the (X)over-tilde 2Π and (A)over-tilde 2Σ+ states of He•SH and Ne•SH complexes [J].
Cybulski, SM ;
Toczylowski, RR ;
Lee, HS ;
McCoy, AB .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (21) :9549-9561
[4]  
DEGLI ESPOSTI A, 1990, J CHEM PHYS, V93, P3351, DOI 10.1063/1.458816
[5]  
ENDO Y, 1994, FARADAY DISCUSS, V97, P341
[6]   VIBRATIONAL DEPENDENCE OF THE ANISOTROPIC INTERMOLECULAR POTENTIAL OF AR-HCL [J].
HUTSON, JM .
JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (11) :4237-4247
[7]   VIBRATIONAL DEPENDENCE OF THE ANISOTROPIC INTERMOLECULAR POTENTIAL OF AR-HF [J].
HUTSON, JM .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6752-6767
[8]   The rotational spectrum of SH and SD [J].
Klisch, E ;
Klaus, T ;
Belov, SP ;
Dolgner, A ;
Schieder, R ;
Winnewisser, G ;
Herbst, E .
ASTROPHYSICAL JOURNAL, 1996, 473 (02) :1118-1124
[9]   EFFECT OF ASYMMETRIC ISOTOPIC SUBSTITUTION ON ATOM-DIATOM POTENTIALS [J].
LIU, WK ;
GRABENSTETTER, JE ;
LEROY, RJ ;
MCCOURT, FR .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (11) :5028-5031
[10]  
MAITLAND GC, 1973, CHEM PHYS LETT, V22, P443, DOI 10.1016/0009-2614(73)87003-4